ChemSpider 2D Image | Propane, dibromo- | C3H6Br2

Propane, dibromo-

  • Molecular FormulaC3H6Br2
  • Average mass201.888 Da
  • Monoisotopic mass199.883606 Da
  • ChemSpider ID134783

More details:

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

1,1-Dibromopropane [ACD/IUPAC Name]
1,1-Dibromopropane [French] [ACD/IUPAC Name]
1,1-Dibrompropan [German] [ACD/IUPAC Name]
Propane, 1,1-dibromo- [ACD/Index Name]
Propane, dibromo-
27072-47-5 [RN]
598-17-4 [RN]
dibromopropane [Wiki]
MFCD20486108

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

Density: 1.9±0.1 g/cm3
Boiling Point: 131.8±8.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 14.1±17.7 °C
Index of Refraction: 1.511
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.00
ACD/KOC (pH 5.5): 479.17
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.00
ACD/KOC (pH 7.4): 479.17
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 104.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  133.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  361.1
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.2 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-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5591
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3042
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3348
 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):  1.31E+003 Pa (9.79 mm Hg)
  Log Koa (Koawin est  ): 3.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  9.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-008 
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  7.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7840 E-12 cm3/molecule-sec
      Half-Life =    13.643 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.542E-007  L/mol-sec
  Kb Half-Life at pH 8: 8.640E+004  years  
  Kb Half-Life at pH 7: 8.640E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.934  hours
    Half-Life from Model Lake :      140.2  hours   (5.843 days)

 Removal In Wastewater Treatment:
    Total removal:              42.51  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:               40.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.1            327          1000       
   Water     30.1            360          1000       
   Soil      43.5            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 224 hr

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