ChemSpider 2D Image | (2S)-2-Bromo-1-chloropropane | C3H6BrCl

(2S)-2-Bromo-1-chloropropane

  • Molecular FormulaC3H6BrCl
  • Average mass157.437 Da
  • Monoisotopic mass155.934128 Da
  • ChemSpider ID557391
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Brom-1-chlorpropan [German] [ACD/IUPAC Name]
(2S)-2-Bromo-1-chloropropane [ACD/IUPAC Name]
(2S)-2-Bromo-1-chloropropane [French] [ACD/IUPAC Name]
Propane, 2-bromo-1-chloro-, (2S)- [ACD/Index Name]
3017-95-6 [RN]
Propane, 2-bromo-1-chloro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 115.3±8.0 °C at 760 mmHg
Vapour Pressure: 22.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 27.5±8.5 °C
Index of Refraction: 1.465
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.76
ACD/KOC (pH 5.5): 394.91
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.76
ACD/KOC (pH 7.4): 394.91
Polar Surface Area: 0 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 103.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  118 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  707.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2240 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1597.7 mg/L
    Wat Sol (Exper. database match) =  2240.00
       Exper. Ref:  WASIK,SP ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-003  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -0.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5150
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9611
 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):  2.13E+003 Pa (16 mm Hg)
  Log Koa (Koawin est  ): 3.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-009 
       Octanol/air (Koa) model:  2.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4214 E-12 cm3/molecule-sec
      Half-Life =    25.384 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-008 (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 :  5.678E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.868  years  
  Kb Half-Life at pH 7:      38.682  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.101 (BCF = 12.61)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.354  hours
    Half-Life from Model Lake :      152.7  hours   (6.363 days)

 Removal In Wastewater Treatment:
    Total removal:              12.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:               10.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            609          1000       
   Water     23.1            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 556 hr




                    

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