ChemSpider 2D Image | Butyl (2S)-2-hydroxybutanoate | C8H16O3

Butyl (2S)-2-hydroxybutanoate

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID13117386
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Hydroxybutanoate de butyle [French] [ACD/IUPAC Name]
(S)-2-HYDROXYBUTANOIC ACID N-BUTYL ESTER
132513-51-0 [RN]
Butanoic acid, 2-hydroxy-, butyl ester, (2S)- [ACD/Index Name]
Butyl (2S)-2-hydroxybutanoate [ACD/IUPAC Name]
Butyl-(2S)-2-hydroxybutanoat [German] [ACD/IUPAC Name]
(S)-2-HYDROXYBUTANOIC ACID-N-BUTYL ESTER
(S)butyl 2-hydroxybutanoate
(S)-Butyl 2-hydroxybutanoate
(S)-Butyl2-hydroxybutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 204.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±6.0 kJ/mol
    Flash Point: 79.2±6.4 °C
    Index of Refraction: 1.436
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.18
    ACD/KOC (pH 5.5): 156.64
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.18
    ACD/KOC (pH 7.4): 156.64
    Polar Surface Area: 47 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 162.0±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) =  1.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  226.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  6.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0147  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.748e+004
           log Kow used: 1.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20501 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.29  (KowWin est)
      Log Kaw used:  -2.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.625
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1126
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4436  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2441  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8882
       Biowin6 (MITI Non-Linear Model):   0.9529
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6019
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.81 Pa (0.0136 mm Hg)
      Log Koa (Koawin est  ): 3.625
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.65E-006 
           Octanol/air (Koa) model:  1.04E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.98E-005 
           Mackay model           :  0.000132 
           Octanol/air (Koa) model:  8.28E-008 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.6124 E-12 cm3/molecule-sec
          Half-Life =     1.242 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.903 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.580E-001  L/mol-sec
      Kb Half-Life at pH 8:      17.514  days   
      Kb Half-Life at pH 7:     175.139  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.294 (BCF = 1.966)
           log Kow used: 1.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7.85  hours
        Half-Life from Model Lake :      191.8  hours   (7.99 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.27  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                5.44  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       7.62            29.8         1000       
       Water     39.1            208          1000       
       Soil      53.2            416          1000       
       Sediment  0.0794          1.87e+003    0          
         Persistence Time: 196 hr
    
    
    
    
                        

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