ChemSpider 2D Image | 1,2,2-Tribromopropane | C3H5Br3

1,2,2-Tribromopropane

  • Molecular FormulaC3H5Br3
  • Average mass280.784 Da
  • Monoisotopic mass277.794128 Da
  • ChemSpider ID76195

More details:

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

1,2,2-Tribromopropane [ACD/IUPAC Name]
1,2,2-Tribromopropane [French] [ACD/IUPAC Name]
1,2,2-Tribrompropan [German] [ACD/IUPAC Name]
14476-30-3 [RN]
238-473-2 [EINECS]
Propane, 1,2,2-tribromo- [ACD/Index Name]
"PROPANE, 1,2,2-TRIBROMO-"|"1,2,2-TRIBROMOPROPANE"
14668-83-8 [RN]
MFCD00039160
PROPANE,1,2,2-TRIBROMO-

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

Density: 2.4±0.1 g/cm3
Boiling Point: 192.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 71.7±13.2 °C
Index of Refraction: 1.579
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.84
ACD/KOC (pH 5.5): 1448.11
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.84
ACD/KOC (pH 7.4): 1448.11
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 117.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.811  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  190.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.35
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5255
 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):  98.9 Pa (0.742 mm Hg)
  Log Koa (Koawin est  ): 5.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-008 
       Octanol/air (Koa) model:  8.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-006 
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  6.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0994 E-12 cm3/molecule-sec
      Half-Life =   107.627 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-006 (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 :  2.712E-002  L/mol-sec
  Kb Half-Life at pH 8:     295.776  days   
  Kb Half-Life at pH 7:       8.098  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.948 (BCF = 88.69)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000199 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6.64  hours
    Half-Life from Model Lake :      212.9  hours   (8.873 days)

 Removal In Wastewater Treatment:
    Total removal:              19.09  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.08  percent
    Total to Air:                7.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.86            2.58e+003    1000       
   Water     12.7            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.797           8.1e+003     0          
     Persistence Time: 963 hr

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