ChemSpider 2D Image | (2R)-2-Bromopropanoate | C3H4BrO2

(2R)-2-Bromopropanoate

  • Molecular FormulaC3H4BrO2
  • Average mass151.967 Da
  • Monoisotopic mass150.940002 Da
  • ChemSpider ID5360299
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Bromopropanoate [ACD/IUPAC Name]
(2R)-2-Bromopropanoate [French] [ACD/IUPAC Name]
(2R)-2-Brompropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-bromo-, ion(1-), (2R)- [ACD/Index Name]

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

ZINC01555332 [DBID]

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

Density:
Boiling Point: 202.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.85
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.259  (Modified Grain method)
    BP  (exp database):  203 deg C
    Subcooled liquid VP: 0.285 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):  2.994e+004
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5704e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2547  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.1990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1365
 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):  38 Pa (0.285 mm Hg)
  Log Koa (Koawin est  ): 6.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  5.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-006 
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9900 E-12 cm3/molecule-sec
      Half-Life =    10.804 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  8.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8643  hours   (360.1 days)
    Half-Life from Model Lake : 9.439E+004  hours   (3933 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            259          1000       
   Water     33              208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0614          1.87e+003    0          
     Persistence Time: 358 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.85
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.259  (Modified Grain method)
    BP  (exp database):  203 deg C
    Subcooled liquid VP: 0.285 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):  2.994e+004
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5704e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2547  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.1990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1365
 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):  38 Pa (0.285 mm Hg)
  Log Koa (Koawin est  ): 6.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  5.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-006 
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9900 E-12 cm3/molecule-sec
      Half-Life =    10.804 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  8.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8643  hours   (360.1 days)
    Half-Life from Model Lake : 9.439E+004  hours   (3933 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            259          1000       
   Water     33              208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0614          1.87e+003    0          
     Persistence Time: 358 hr




                    

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