ChemSpider 2D Image | 2039 | C11H12O2

2039

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID14946

More details:






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

1797-74-6 [RN]
2039
217-281-2 [EINECS]
AJ2450000
Allyl phenylacetate [ACD/IUPAC Name]
Allyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 2-propen-1-yl ester [ACD/Index Name]
MFCD00048176
Phénylacétate d'allyle [French] [ACD/IUPAC Name]
[1797-74-6]
More...

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

3D2NBC7K7Q [DBID]
AI3-22225 [DBID]
BRN 1867491 [DBID]
FEMA No. 2039 [DBID]
NSC 6574 [DBID]
NSC6574 [DBID]
UNII:3D2NBC7K7Q [DBID]
UNII-3D2NBC7K7Q [DBID]
W203904_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1349 (estimated with error: 47) NIST Spectra mainlib_284935, replib_44349, replib_282632
    • Retention Index (Normal Alkane):

      1422 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1797746; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1797746; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1328 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 1797746; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; Start time: 4 min; CAS no: 1797746; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, S.-J.; Lee, J.-E.; Kim, H.-W.; Kim, S.-S.; Koh, K.-H., Development of Korean red wines using Vitis labrusca varieties: instrumental and sensory characterization, Food Chem., 94, 2006, 385-393.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 254.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 112.3±17.1 °C
Index of Refraction: 1.513
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.98
ACD/KOC (pH 5.5): 750.42
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.98
ACD/KOC (pH 7.4): 750.42
Polar Surface Area: 26 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 170.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.026  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  181.9
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -3.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5850
   Biowin6 (MITI Non-Linear Model):   0.7060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4326
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 6.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  2.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  2.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3181 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.812E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.803  days   
  Kb Half-Life at pH 7:     138.033  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.554 (BCF = 35.77)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.14  hours   (1.798 days)
    Half-Life from Model Lake :      581.9  hours   (24.25 days)

 Removal In Wastewater Treatment:
    Total removal:               6.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.99  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.638           6.04         1000       
   Water     24.8            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.364           3.24e+003    0          
     Persistence Time: 447 hr




                    

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