ChemSpider 2D Image | 1,1,3-Tribromopropane | C3H5Br3

1,1,3-Tribromopropane

  • Molecular FormulaC3H5Br3
  • Average mass280.784 Da
  • Monoisotopic mass277.794128 Da
  • ChemSpider ID118832

More details:

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

1,1,3-Tribromopropane [ACD/IUPAC Name]
1,1,3-Tribromopropane [French] [ACD/IUPAC Name]
1,1,3-Tribrompropan [German] [ACD/IUPAC Name]
Propane, 1,1,3-tribromo- [ACD/Index Name]
1,2,3-Tribromopropane [ACD/IUPAC Name]
23511-78-6 [RN]
2401-97-0 [RN]
PROPANE,1,1,3-TRIBROMO-

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

CCRIS 7524 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 217.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 86.1±13.2 °C
Index of Refraction: 1.577
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.18
ACD/KOC (pH 5.5): 1123.04
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.18
ACD/KOC (pH 7.4): 1123.04
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 118.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.11
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.65 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]:  1.904E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -2.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2152
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7995
 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):  43.2 Pa (0.324 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-008 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-006 
       Mackay model           :  5.56E-006 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7064 E-12 cm3/molecule-sec
      Half-Life =    15.142 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.384E-005  L/mol-sec
  Kb Half-Life at pH 8:     921.154  years  
  Kb Half-Life at pH 7:    9211.538  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.434 (BCF = 27.18)
       log Kow used: 2.77 (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:              12.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.82  percent
    Total to Air:                8.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.99            363          1000       
   Water     16.7            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 766 hr

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