ChemSpider 2D Image | Ethyl (2S)-2-methylpentanoate | C8H16O2

Ethyl (2S)-2-methylpentanoate

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID5365025
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-2-Méthylpentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2S)-2-methylpentanoate [ACD/IUPAC Name]
Ethyl-(2S)-2-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-methyl-, ethyl ester, (2S)- [ACD/Index Name]
(2S)-2-methylpentanoic acid ethyl ester
(2S)-2-methylvaleric acid ethyl ester
(S)-2-Methylvaleric Acid Ethyl Ester
(S)-ethyl 2-methylpentanoate
254-384-1 [EINECS]
28959-02-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01849646 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 156.3±8.0 °C at 760 mmHg
    Vapour Pressure: 2.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.3±3.0 kJ/mol
    Flash Point: 39.4±0.0 °C
    Index of Refraction: 1.411
    Molar Refractivity: 40.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.41
    ACD/KOC (pH 5.5): 525.90
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.41
    ACD/KOC (pH 7.4): 525.90
    Polar Surface Area: 26 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 26.3±3.0 dyne/cm
    Molar Volume: 164.4±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -43.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.88  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  356.7
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  759.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.23E-004  atm-m3/mole
       Group Method:   9.74E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.532E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -1.529  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.289
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8531
       Biowin2 (Non-Linear Model)     :   0.9936
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8686  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7256
       Biowin6 (MITI Non-Linear Model):   0.8865
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6813
     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):  351 Pa (2.63 mm Hg)
      Log Koa (Koawin est  ): 4.289
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.56E-009 
           Octanol/air (Koa) model:  4.78E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.09E-007 
           Mackay model           :  6.84E-007 
           Octanol/air (Koa) model:  3.82E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.2978 E-12 cm3/molecule-sec
          Half-Life =     2.019 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.227 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  66.63
          Log Koc:  1.824 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.393E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.577  years  
      Kb Half-Life at pH 7:      15.772  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.421 (BCF = 26.39)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.947  hours
        Half-Life from Model Lake :      121.9  hours   (5.081 days)
    
     Removal In Wastewater Treatment:
        Total removal:              31.55  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     3.28  percent
        Total to Air:               28.18  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       8.44            48.5         1000       
       Water     23.7            360          1000       
       Soil      67.6            720          1000       
       Sediment  0.256           3.24e+003    0          
         Persistence Time: 294 hr
    
    
    
    
                        

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