ChemSpider 2D Image | Ethyl (2Z)-2-benzoyl-3-phenylacrylate | C18H16O3

Ethyl (2Z)-2-benzoyl-3-phenylacrylate

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID4900694

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzoyl-3-phénylacrylate d'éthyle [French] [ACD/IUPAC Name]
125105-17-1 [RN]
Benzenepropanoic acid, β-oxo-α-(phenylmethylene)-, ethyl ester, (αZ)- [ACD/Index Name]
Ethyl (2Z)-2-benzoyl-3-phenylacrylate [ACD/IUPAC Name]
Ethyl-(2Z)-2-benzoyl-3-phenylacrylat [German] [ACD/IUPAC Name]
MFCD00958980 [MDL number]
17451-18-2 [RN]
BENZENEPROPANOIC ACID, B-OXO-A-(PHENYLMETHYLENE)-, ETHYL ESTER
Benzenepropanoic acid, β-oxo-α-(phenylmethylene)-, ethyl ester
Benzenepropanoic acid, β-oxo-α-(phenylmethylene)-, ethyl ester [ACD/Index Name]
More...

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

AIDS135855 [DBID]
AIDS-135855 [DBID]
NSC636427 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 166.8±18.8 °C
Index of Refraction: 1.597
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.77
ACD/KOC (pH 5.5): 2013.48
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.77
ACD/KOC (pH 7.4): 2013.48
Polar Surface Area: 43 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 242.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  10.1
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.659 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4778
   Biowin6 (MITI Non-Linear Model):   0.3524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0290
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9175 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3168
      Log Koc:  3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.08)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+006  hours   (8.86E+004 days)
    Half-Life from Model Lake :  2.32E+007  hours   (9.666E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00354         7.23         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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