ChemSpider 2D Image | 1,2,3-Tribromo-2-methylpropane | C4H7Br3

1,2,3-Tribromo-2-methylpropane

  • Molecular FormulaC4H7Br3
  • Average mass294.810 Da
  • Monoisotopic mass291.809753 Da
  • ChemSpider ID83183

More details:

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

1,2,3-Tribrom-2-methylpropan [German] [ACD/IUPAC Name]
1,2,3-Tribromo-2-methylpropane [ACD/IUPAC Name]
1,2,3-Tribromo-2-méthylpropane [French] [ACD/IUPAC Name]
211-152-4 [EINECS]
631-28-7 [RN]
Propane, 1,2,3-tribromo-2-methyl- [ACD/Index Name]
1,2, 3-Tribromo-2-methylpropane
1,2,3-tribromo-2-methyl-propane
63980-03-0 [RN]
EINECS 211-152-4
More...

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

X2KI49WEYM [DBID]
BRN 1733867 [DBID]
CCRIS 1641 [DBID]
NSC 8997 [DBID]
NSC8997 [DBID]
UNII:X2KI49WEYM [DBID]
UNII-X2KI49WEYM [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 226.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 91.2±13.2 °C
Index of Refraction: 1.566
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.85
ACD/KOC (pH 5.5): 1695.16
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.85
ACD/KOC (pH 7.4): 1695.16
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 134.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Modified Grain method)
    Subcooled liquid VP: 0.186 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.17
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -1.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2848
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5515
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 5.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  3.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  3.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6590 E-12 cm3/molecule-sec
      Half-Life =    16.230 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.418E-006  L/mol-sec
  Kb Half-Life at pH 8:    3422.019  years  
  Kb Half-Life at pH 7: 3.422E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.783 (BCF = 60.73)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000264 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.56  hours
    Half-Life from Model Lake :      204.6  hours   (8.526 days)

 Removal In Wastewater Treatment:
    Total removal:              18.02  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.60  percent
    Total to Air:               10.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.99            390          1000       
   Water     13.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.503           8.1e+003     0          
     Persistence Time: 882 hr

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