ChemSpider 2D Image | (S)-?-bromobutyric acid | C4H7BrO2

(S)-?-bromobutyric acid

  • Molecular FormulaC4H7BrO2
  • Average mass167.001 Da
  • Monoisotopic mass165.962936 Da
  • ChemSpider ID553683
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Brombutansäure [German] [ACD/IUPAC Name]
(2S)-2-Bromobutanoic acid
(2S)-2-Bromobutyric acid [ACD/IUPAC Name]
(S)-?-bromobutyric acid
(S)-2-Bromobutyric acid [ACD/IUPAC Name]
32659-49-7 [RN]
Acide (2S)-2-bromobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-bromo-, (2S)- [ACD/Index Name]
QVYE2 &&S Form [WLN]
(2S)-2-BROMOBUTANOIC ACID|(2S)-2-BROMOBUTANOIC ACID
More...

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

1720592 [Beilstein] [DBID]
XK125R6KHN [DBID]
UNII-XK125R6KHN [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 216.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.9±6.0 kJ/mol
Flash Point: 84.8±19.8 °C
Index of Refraction: 1.493
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 102.7±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) =  1.34
    Log Kow (Exper. database match) =  1.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -4 deg C
    BP  (exp database):  181-182 @ 250 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9666
       log Kow used: 1.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7e+004 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49783 mg/L
    Wat Sol (Exper. database match) =  70000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (exp database)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2237  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0277  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4924
   Biowin6 (MITI Non-Linear Model):   0.2030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1625
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 6.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6180 E-12 cm3/molecule-sec
      Half-Life =     6.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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: 1.42 (expkow database)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6818  hours   (284.1 days)
    Half-Life from Model Lake : 7.448E+004  hours   (3103 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             159          1000       
   Water     32.4            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 548 hr




                    

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