ChemSpider 2D Image | Tetrabromoethane | C2H2Br4

Tetrabromoethane

  • Molecular FormulaC2H2Br4
  • Average mass345.653 Da
  • Monoisotopic mass341.688965 Da
  • ChemSpider ID55125

More details:

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

1,1,1,2-Tetrabromethan [German] [ACD/IUPAC Name]
1,1,1,2-Tetrabromoethane [ACD/IUPAC Name]
1,1,1,2-Tétrabromoéthane [French] [ACD/IUPAC Name]
246-687-2 [EINECS]
630-16-0 [RN]
Ethane, 1,1,1,2-tetrabromo- [ACD/Index Name]
s-Tetrabromoethane
Tetrabromoethane [ACD/IUPAC Name] [Wiki]
"1,1,1,2-TETRABROMOETHANE"|"1,1,1,2-TETRABROMOETHANE"
MFCD00000118 [MDL number]

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

BRN 1733245 [DBID]
NCGC00091450-01 [DBID]
R130b4a [DBID]
UN2504 [DBID]

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

Density: 3.0±0.1 g/cm3
Boiling Point: 227.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 91.9±13.2 °C
Index of Refraction: 1.660
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.32
ACD/KOC (pH 5.5): 2654.40
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.32
ACD/KOC (pH 7.4): 2654.40
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 114.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0641  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  0 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.18
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2144
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9642
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.24 Pa (0.0618 mm Hg)
  Log Koa (Koawin est  ): 6.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  6.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  5.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0183 E-12 cm3/molecule-sec
      Half-Life =   584.276 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.447E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.269  days   
  Kb Half-Life at pH 7:     232.693  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.834 (BCF = 68.27)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.18  hours   (2.716 days)
    Half-Life from Model Lake :        867  hours   (36.12 days)

 Removal In Wastewater Treatment:
    Total removal:               9.90  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.87  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23            1.4e+004     1000       
   Water     17.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.771           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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