ChemSpider 2D Image | ET6200000 | C7H14O2


  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID7482

More details:

Featured data source

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

105-66-8 [RN]
203-320-0 [EINECS]
501009-54-7 [RN]
Butanoic acid, 2-methylethyl ester
Butanoic acid, propyl ester [ACD/Index Name]
Butyrate de propyle [French] [ACD/IUPAC Name]
MFCD00009396 [MDL number]
propyl butanoate

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

1745552 [DBID]
2934 [DBID]
CW590750SQ [DBID]
19370_FLUKA [DBID]
AI3-06123 [DBID]
AI3-17612 [DBID]
BRN 0636244 [DBID]
BRN 1745552 [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: 143.0±0.0 °C at 760 mmHg
    Vapour Pressure: 5.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 38.0±3.0 kJ/mol
    Flash Point: 38.9±0.0 °C
    Index of Refraction: 1.406
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.98
    ACD/KOC (pH 5.5): 338.35
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.98
    ACD/KOC (pH 7.4): 338.35
    Polar Surface Area: 26 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 26.7±3.0 dyne/cm
    Molar Volume: 147.6±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) =  2.34
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  148.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -44.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.54  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -95.2 deg C
        BP  (exp database):  143 deg C
        VP  (exp database):  5.95E+00 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  925.9
           log Kow used: 2.34 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1620 mg/L (17 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1409 mg/L
        Wat Sol (Exper. database match) =  1620.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.45E-004  atm-m3/mole
       Group Method:   4.45E-004  atm-m3/mole
       Exper Database: 6.36E-04  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.025E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.34  (KowWin est)
      Log Kaw used:  -1.585  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  3.925
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8597
       Biowin2 (Non-Linear Model)     :   0.9947
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0517  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8889  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8671
       Biowin6 (MITI Non-Linear Model):   0.9512
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9528
     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):  793 Pa (5.95 mm Hg)
      Log Koa (Koawin est  ): 3.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.78E-009 
           Octanol/air (Koa) model:  2.07E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.37E-007 
           Mackay model           :  3.03E-007 
           Octanol/air (Koa) model:  1.65E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.8264 E-12 cm3/molecule-sec
          Half-Life =     2.216 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.593 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.2E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  40.3
          Log Koc:  1.605 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
      Kb Half-Life at pH 8:     150.863  days   
      Kb Half-Life at pH 7:       4.130  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.100 (BCF = 12.59)
           log Kow used: 2.34 (estimated)
     Volatilization from Water:
        Henry LC:  0.000636 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      2.215  hours
        Half-Life from Model Lake :      119.8  hours   (4.993 days)
     Removal In Wastewater Treatment:
        Total removal:              23.62  percent
        Total biodegradation:        0.08  percent
        Total sludge adsorption:     2.21  percent
        Total to Air:               21.33  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       8.36            34.6         1000       
       Water     29.5            360          1000       
       Soil      61.9            720          1000       
       Sediment  0.161           3.24e+003    0          
         Persistence Time: 252 hr

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