ChemSpider 2D Image | 2-phenylpropenyl acetate | C11H12O2

2-phenylpropenyl acetate

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID2034232
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-2-Phenyl-1-propen-1-yl acetate [ACD/IUPAC Name]
(1E)-2-Phenyl-1-propen-1-yl-acetat [German] [ACD/IUPAC Name]
(1E)-2-Phenylprop-1-en-1-yl acetate
1-Propen-1-ol, 2-phenyl-, 1-acetate, (1E)-
1-Propen-1-ol, 2-phenyl-, acetate [ACD/Index Name]
1-Propen-1-ol, 2-phenyl-, acetate, (1E)- [ACD/Index Name]
1-Propen-1-ol, 2-phenyl-, acetate, (E)-
253-735-6 [EINECS]
2-phenylpropenyl acetate
37973-51-6 [RN]
More...

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

AI3-24758 [DBID]
ZINC04701706 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 84.8±8.3 °C
Index of Refraction: 1.521
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.03
ACD/KOC (pH 5.5): 621.08
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.03
ACD/KOC (pH 7.4): 621.08
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 35.3±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0235  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  190.1
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -2.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9659
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5797
   Biowin6 (MITI Non-Linear Model):   0.6348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5163
 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):  3.08 Pa (0.0231 mm Hg)
  Log Koa (Koawin est  ): 5.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-007 
       Octanol/air (Koa) model:  5.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-005 
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  4.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9113 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 5.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.7
      Log Koc:  2.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.577  days   
  Kb Half-Life at pH 7:       1.631  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.536 (BCF = 34.38)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.86  hours
    Half-Life from Model Lake :      229.7  hours   (9.572 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.69  percent
    Total to Air:                3.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           1.19         1000       
   Water     23.1            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.321           3.24e+003    0          
     Persistence Time: 419 hr




                    

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