ChemSpider 2D Image | MFCD00053781 | C7H14O2


  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID12051

More details:

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

211-417-4 [EINECS]
2-Méthylpropanoate de propyle [French] [ACD/IUPAC Name]
644-49-5 [RN]
Isobutyric acid, propyl ester
n-Propyl 2-methylpropanoate
Propanoic acid, 2-methyl-, propyl ester [ACD/Index Name]
Propyl 2-methylpropanoate [ACD/IUPAC Name]
Propyl isobutyrate

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

2936 [DBID]
AI3-06018 [DBID]
FEMA No. 2936 [DBID]
NSC406702 [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: 135.1±8.0 °C at 760 mmHg
    Vapour Pressure: 7.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 37.3±3.0 kJ/mol
    Flash Point: 33.4±8.3 °C
    Index of Refraction: 1.404
    Molar Refractivity: 36.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 18.99
    ACD/KOC (pH 5.5): 286.31
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.99
    ACD/KOC (pH 7.4): 286.31
    Polar Surface Area: 26 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 25.6±3.0 dyne/cm
    Molar Volume: 147.9±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) =  2.26
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  134.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -56.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.84  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  135.4 deg C
        VP  (exp database):  8.40E+00 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1070
           log Kow used: 2.26 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2361.4 mg/L
     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:   6.89E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.255E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.26  (KowWin est)
      Log Kaw used:  -1.652  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.912
          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)    :   0.7180
       Biowin6 (MITI Non-Linear Model):   0.8840
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6553
     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):  1.12E+003 Pa (8.4 mm Hg)
      Log Koa (Koawin est  ): 3.912
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.68E-009 
           Octanol/air (Koa) model:  2E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.67E-008 
           Mackay model           :  2.14E-007 
           Octanol/air (Koa) model:  1.6E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.0902 E-12 cm3/molecule-sec
          Half-Life =     2.615 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    31.381 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  34.48
          Log Koc:  1.538 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.709E-002  L/mol-sec
      Kb Half-Life at pH 8:     216.263  days   
      Kb Half-Life at pH 7:       5.921  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.043 (BCF = 11.05)
           log Kow used: 2.26 (estimated)
     Volatilization from Water:
        Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      2.134  hours
        Half-Life from Model Lake :        119  hours   (4.956 days)
     Removal In Wastewater Treatment:
        Total removal:              24.75  percent
        Total biodegradation:        0.08  percent
        Total sludge adsorption:     2.06  percent
        Total to Air:               22.61  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       12.8            62.8         1000       
       Water     30.6            360          1000       
       Soil      56.4            720          1000       
       Sediment  0.149           3.24e+003    0          
         Persistence Time: 242 hr

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