ChemSpider 2D Image | 1,1,1-Tribromoethane | C2H3Br3

1,1,1-Tribromoethane

  • Molecular FormulaC2H3Br3
  • Average mass266.757 Da
  • Monoisotopic mass263.778473 Da
  • ChemSpider ID121202

More details:






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

1,1,1-Tribromethan [German] [ACD/IUPAC Name]
1,1,1-Tribromoethane [ACD/IUPAC Name] [Wiki]
1,1,1-Tribromoéthane [French] [ACD/IUPAC Name]
2311-14-0 [RN]
Ethane, 1,1,1-tribromo- [ACD/Index Name]
30918-78-6 [RN]
598-16-3 [RN]
ETHANE, TRIBROMO-(7CI,9CI)
tribromoethane
Tribromoethylene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.6±0.1 g/cm3
Boiling Point: 152.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 49.1±13.2 °C
Index of Refraction: 1.597
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.68
ACD/KOC (pH 5.5): 1049.91
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.68
ACD/KOC (pH 7.4): 1049.91
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 101.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.91
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.001E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2768
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4995
 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):  161 Pa (1.21 mm Hg)
  Log Koa (Koawin est  ): 5.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-007 
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0095 E-12 cm3/molecule-sec
      Half-Life =  1123.528 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.923E-005  L/mol-sec
  Kb Half-Life at pH 8:    1142.226  years  
  Kb Half-Life at pH 7: 1.142E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.570 (BCF = 37.13)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.042  hours
    Half-Life from Model Lake :      224.7  hours   (9.362 days)

 Removal In Wastewater Treatment:
    Total removal:              11.75  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.96  percent
    Total to Air:                6.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.63            2.7e+004     1000       
   Water     15.4            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.314           8.1e+003     0          
     Persistence Time: 877 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form