ChemSpider 2D Image | Anisyl propionate | C10H12O3

Anisyl propionate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID192121

More details:

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

4-Methoxyphenyl propionate [ACD/IUPAC Name]
4-Methoxyphenylpropionat [German] [ACD/IUPAC Name]
7549-33-9 [RN]
Anisyl propionate
Phenol, 4-methoxy-, propanoate [ACD/Index Name]
Propanoic acid, 4-methoxyphenyl ester
Propionate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
(4-methoxyphenyl) propanoate
[7549-33-9] [RN]
13098-94-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC6014 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 263.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 104.6±17.2 °C
    Index of Refraction: 1.495
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.76
    ACD/KOC (pH 5.5): 261.78
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.76
    ACD/KOC (pH 7.4): 261.78
    Polar Surface Area: 36 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 167.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0194  (Modified Grain method)
    Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  782.9
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -3.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7981
   Biowin6 (MITI Non-Linear Model):   0.8850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6711
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 5.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0814 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.71
      Log Koc:  1.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.134E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.071  days   
  Kb Half-Life at pH 7:      70.710  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.217)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      155.8  hours   (6.491 days)
    Half-Life from Model Lake :       1812  hours   (75.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            15           1000       
   Water     29.8            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 427 hr

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