ChemSpider 2D Image | (Z)-2-Phenylvinyl acetate | C10H10O2

(Z)-2-Phenylvinyl acetate

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID4528864
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-2-Phenylvinyl acetate [ACD/IUPAC Name]
(Z)-2-Phenylvinyl-acetat [German] [ACD/IUPAC Name]
Acétate de (Z)-2-phénylvinyle [French] [ACD/IUPAC Name]
Ethenol, 2-phenyl-, acetate, (Z)- [ACD/Index Name]
(Z)-2-PHENYLETHENYL ACETATE
10521-96-7 [RN]
1566-67-2 [RN]
Ethenol, 2-phenyl-, acetate [ACD/Index Name]
ETHENOL, 2-PHENYL-,1-ACETATE, (1Z)-
styryl acetate

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

NSC102082 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 82.3±10.8 °C
Index of Refraction: 1.559
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.79
ACD/KOC (pH 5.5): 385.59
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.79
ACD/KOC (pH 7.4): 385.59
Polar Surface Area: 26 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 150.4±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0465  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  649.2
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-005  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -2.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9726
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.7245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5223
 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):  5.95 Pa (0.0446 mm Hg)
  Log Koa (Koawin est  ): 5.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-007 
       Octanol/air (Koa) model:  2.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  2.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2753 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.8753 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.203 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.6
      Log Koc:  2.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.542E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.556  days   
  Kb Half-Life at pH 7:     315.560  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      143.9  hours   (5.995 days)
    Half-Life from Model Lake :       1676  hours   (69.84 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.65  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       0.414           3.77         1000       
   Water     28.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 432 hr




                    

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