ChemSpider 2D Image | Propyl heptanoate | C10H20O2

Propyl heptanoate

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID199694

More details:

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

102276-59-5 [RN]
231-917-6 [EINECS]
7778-87-2 [RN]
Heptanoate de propyle [French] [ACD/IUPAC Name]
Heptanoic acid, propyl ester [ACD/Index Name]
Propyl heptanoate [ACD/IUPAC Name]
Propyl-heptanoat [German] [ACD/IUPAC Name]
[7778-87-2] [RN]
EINECS 231-917-6
enanthic acid propyl ester

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

43257OA2O9 [DBID]
AI3-30737 [DBID]
FEMA No. 2948 [DBID]
NSC23045 [DBID]
UNII:43257OA2O9 [DBID]
UNII-43257OA2O9 [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: 206.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 76.7±0.0 °C
    Index of Refraction: 1.423
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.59
    ACD/KOC (pH 5.5): 2174.21
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.59
    ACD/KOC (pH 7.4): 2174.21
    Polar Surface Area: 26 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 28.3±3.0 dyne/cm
    Molar Volume: 197.1±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) =  3.81
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  210.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -9.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -63.5 deg C
        BP  (exp database):  208 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  33.39
           log Kow used: 3.81 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45.656 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-003  atm-m3/mole
       Group Method:   1.25E-003  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.636E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.81  (KowWin est)
      Log Kaw used:  -1.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.095
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9481
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2570  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0972  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8901
       Biowin6 (MITI Non-Linear Model):   0.9545
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7130
     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):  29.6 Pa (0.222 mm Hg)
      Log Koa (Koawin est  ): 5.095
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.01E-007 
           Octanol/air (Koa) model:  3.05E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.66E-006 
           Mackay model           :  8.11E-006 
           Octanol/air (Koa) model:  2.44E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.0656 E-12 cm3/molecule-sec
          Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.158 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  252.8
          Log Koc:  2.403 
     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 = 2.234 (BCF = 171.5)
           log Kow used: 3.81 (estimated)
     Volatilization from Water:
        Henry LC:  0.00125 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.954  hours
        Half-Life from Model Lake :      131.4  hours   (5.474 days)
     Removal In Wastewater Treatment:
        Total removal:              46.28  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    18.91  percent
        Total to Air:               27.17  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.11            28.3         1000       
       Water     20.1            208          1000       
       Soil      73.7            416          1000       
       Sediment  1.11            1.87e+003    0          
         Persistence Time: 259 hr

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