ChemSpider 2D Image | 2-Allylcyclopentanone | C8H12O

2-Allylcyclopentanone

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID9095756

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Prop-2-en-1-yl)cyclopentanone
2-Allylcyclopentanon [German] [ACD/IUPAC Name]
2-Allylcyclopentanone [ACD/IUPAC Name]
2-Allylcyclopentanone [French] [ACD/IUPAC Name]
30079-93-7 [RN]
Cyclopentanone, 2-(2-propen-1-yl)- [ACD/Index Name]
L5VTJ B2U1 [WLN]
2-(prop-2-en-1-yl)cyclopentan-1-one
MFCD14653424 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 173.6±9.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 55.8±13.7 °C
    Index of Refraction: 1.461
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.51
    ACD/KOC (pH 5.5): 161.13
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 161.13
    Polar Surface Area: 17 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 29.5±3.0 dyne/cm
    Molar Volume: 134.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.927  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2317
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3150.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-005  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -2.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6953
   Biowin2 (Non-Linear Model)     :   0.6883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.7046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0710
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  113 Pa (0.847 mm Hg)
  Log Koa (Koawin est  ): 4.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-008 
       Octanol/air (Koa) model:  7.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.6E-007 
       Mackay model           :  2.13E-006 
       Octanol/air (Koa) model:  5.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6378 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.4
      Log Koc:  1.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.762 (BCF = 5.776)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      53.33  hours   (2.222 days)
    Half-Life from Model Lake :      675.2  hours   (28.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.668           5.26         1000       
   Water     33              360          1000       
   Soil      66.2            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 392 hr

    Click to predict properties on the Chemicalize site


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