ChemSpider 2D Image | (S)-(-)-2-Bromoisovaleric acid | C5H9BrO2

(S)-(-)-2-Bromoisovaleric acid

  • Molecular FormulaC5H9BrO2
  • Average mass181.028 Da
  • Monoisotopic mass179.978592 Da
  • ChemSpider ID156234
  • defined stereocentres - 1 of 1 defined stereocentres


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

(S)-(-)-2-Bromoisovaleric acid
(2S)-2-Brom-3-methylbutansäure [German] [ACD/IUPAC Name]
(2S)-2-bromo-3-methyl-butanoic acid
(2S)-2-Bromo-3-methylbutanoic acid [ACD/IUPAC Name]
(S)-(-)-2-Bromo-3-methylbutyric acid
(S)-?-bromoisovaleric acid
(S)-2-Bromo-3-methylbutyric acid
(S)-2-Bromoisovaleric acid
26782-75-2 [RN]
Acide (2S)-2-bromo-3-méthylbutanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

462101_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 230.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.4±6.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 119.6±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0495  (Modified Grain method)
    MP  (exp database):  44 deg C
    BP  (exp database):  230 deg C
    Subcooled liquid VP: 0.0737 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):  4273
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.43e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26263 mg/L
    Wat Sol (Exper. database match) =  14300.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1927  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0075  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.0926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8911
 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):  9.83 Pa (0.0737 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2481 E-12 cm3/molecule-sec
      Half-Life =     4.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.778
      Log Koc:  0.762 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5324  hours   (221.8 days)
    Half-Life from Model Lake : 5.819E+004  hours   (2425 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.85            114          1000       
   Water     28.8            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 554 hr




                    

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