ChemSpider 2D Image | Isoamyl Phenylacetate | C13H18O2

Isoamyl Phenylacetate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID7318

More details:

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

102-19-2 [RN]
203-012-6 [EINECS]
3-Methylbutyl phenylacetate [ACD/IUPAC Name]
3-Methylbutyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3-methylbutyl ester [ACD/Index Name]
Isoamyl Phenylacetate
Isopentyl phenylacetate
Phénylacétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
[102-19-2] [RN]
2-phenylacetic acid isoamyl ester

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

AI3-36555 [DBID]
BRN 1951778 [DBID]
FEMA No. 2081 [DBID]
NSC 60582 [DBID]
NSC60582 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 274.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 103.2±17.1 °C
    Index of Refraction: 1.494
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.81
    ACD/KOC (pH 5.5): 2521.55
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.81
    ACD/KOC (pH 7.4): 2521.55
    Polar Surface Area: 26 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 208.6±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) =  3.97
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  275.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  24.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0068  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  16.47
           log Kow used: 3.97 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.742 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.40E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.121E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.97  (KowWin est)
      Log Kaw used:  -2.745  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.715
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0063
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4765
       Biowin6 (MITI Non-Linear Model):   0.5722
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3542
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.944 Pa (0.00708 mm Hg)
      Log Koa (Koawin est  ): 6.715
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.18E-006 
           Octanol/air (Koa) model:  1.27E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000115 
           Mackay model           :  0.000254 
           Octanol/air (Koa) model:  0.000102 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.4956 E-12 cm3/molecule-sec
          Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.517 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1359
          Log Koc:  3.133 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
      Kb Half-Life at pH 8:      46.664  days   
      Kb Half-Life at pH 7:       1.278  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.358 (BCF = 228.2)
           log Kow used: 3.97 (estimated)
     Volatilization from Water:
        Henry LC:  4.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      20.58  hours
        Half-Life from Model Lake :      344.9  hours   (14.37 days)
     Removal In Wastewater Treatment:
        Total removal:              30.10  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    28.15  percent
        Total to Air:                1.65  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       2.2             27           1000       
       Water     21.7            360          1000       
       Soil      73.6            720          1000       
       Sediment  2.59            3.24e+003    0          
         Persistence Time: 469 hr

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