ChemSpider 2D Image | (2S)-1,2-Dibromopropane | C3H6Br2

(2S)-1,2-Dibromopropane

  • Molecular FormulaC3H6Br2
  • Average mass201.888 Da
  • Monoisotopic mass199.883606 Da
  • ChemSpider ID557419
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1,2-Dibromopropane [ACD/IUPAC Name]
(2S)-1,2-Dibromopropane [French] [ACD/IUPAC Name]
(2S)-1,2-Dibrompropan [German] [ACD/IUPAC Name]
Propane, 1,2-dibromo-, (2S)- [ACD/Index Name]
101916-65-8 [RN]
201-139-1 [EINECS]
78-75-1 [RN]
InChI=1/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H
MFCD24460544
UNII-FGB8O5N903

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

Density: 1.9±0.1 g/cm3
Boiling Point: 140.4±8.0 °C at 760 mmHg
Vapour Pressure: 7.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±0.0 kJ/mol
Flash Point: 21.9±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: 2.43
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.35
ACD/KOC (pH 5.5): 508.32
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.35
ACD/KOC (pH 7.4): 508.32
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):  7.33  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -55.2 deg C
    BP  (exp database):  141.9 deg C
    VP  (exp database):  7.84E+00 mm Hg at 25 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 (Exper. database match) =  1430 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL ET AL. (1990A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.2 mg/L
    Wat Sol (Exper. database match) =  1430.00
       Exper. Ref:  YAWS,CL ET AL. (1990A)

 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:   2.13E-004  atm-m3/mole
   Exper Database: 1.46E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.392E-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:  -1.224  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.654
      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):  1.05E+003 Pa (7.84 mm Hg)
  Log Koa (Koawin est  ): 3.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-009 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  8.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4327 E-12 cm3/molecule-sec
      Half-Life =    24.717 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-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-003  L/mol-sec
  Kb Half-Life at pH 8:       8.640  years  
  Kb Half-Life at pH 7:      86.400  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:  0.00146 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.02  hours
    Half-Life from Model Lake :      141.2  hours   (5.882 days)

 Removal In Wastewater Treatment:
    Total removal:              38.94  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               36.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.9            593          1000       
   Water     28.5            360          1000       
   Soil      45.4            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 240 hr




                    

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