ChemSpider 2D Image | (2Z)-3-Phenyl-2-propen-1-yl 3-oxobutanoate | C13H14O3

(2Z)-3-Phenyl-2-propen-1-yl 3-oxobutanoate

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID4941304
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Phenyl-2-propen-1-yl 3-oxobutanoate [ACD/IUPAC Name]
(2Z)-3-Phenyl-2-propen-1-yl-3-oxobutanoat [German] [ACD/IUPAC Name]
3-Oxobutanoate de (2Z)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, (2Z)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
(2Z)-3-PHENYLPROP-2-EN-1-YL 3-OXOBUTANOATE
(Z)-3-Phenylallyl 3-oxobutanoate
15802-63-8 [RN]
57582-46-4 [RN]
Cinnamyl acetoacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 158.6±24.6 °C
Index of Refraction: 1.547
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.62
ACD/KOC (pH 5.5): 430.84
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.58
ACD/KOC (pH 7.4): 430.45
Polar Surface Area: 43 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 197.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000254  (Modified Grain method)
    Subcooled liquid VP: 0.000746 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):  1060
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  753.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.881E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -6.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6770
   Biowin6 (MITI Non-Linear Model):   0.7390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1824
 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):  0.0995 Pa (0.000746 mm Hg)
  Log Koa (Koawin est  ): 8.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  5.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.00415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0467 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.6467 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.138 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.7
      Log Koc:  2.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.546E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.190  days   
  Kb Half-Life at pH 7:      51.902  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.671 (BCF = 4.689)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+005  hours   (5193 days)
    Half-Life from Model Lake :  1.36E+006  hours   (5.666E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0876          2.07         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 548 hr




                    

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