ChemSpider 2D Image | 4-Benzoylphenyl acrylate | C16H12O3

4-Benzoylphenyl acrylate

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID2283333

More details:

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

22535-49-5 [RN]
2-Propenoic acid, 4-benzoylphenyl ester [ACD/Index Name]
4-(Acryloyloxy)benzophenone
4-Acryloyloxybenzophenone
4-Benzoylphenyl acrylate [ACD/IUPAC Name]
4-Benzoylphenyl-acrylat [German] [ACD/IUPAC Name]
Acrylate de 4-benzoylphényle [French] [ACD/IUPAC Name]
(4-benzoylphenyl) prop-2-enoate
[22535-49-5] [RN]
1-BENZYL 2-TERT-BUTYL 4-OXOPYRAZOLIDINE-1,2-DICARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 181.4±22.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.01
    ACD/KOC (pH 5.5): 1096.73
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.01
    ACD/KOC (pH 7.4): 1096.73
    Polar Surface Area: 43 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 216.8±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-006  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  51.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.528E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9365
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5156
   Biowin6 (MITI Non-Linear Model):   0.4229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2452
 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):  0.00772 Pa (5.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.000615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.0469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8156 E-12 cm3/molecule-sec
      Half-Life =     0.835 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.2
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.911E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.094  days   
  Kb Half-Life at pH 7:      80.944  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.846 (BCF = 7.013)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.561E+004  hours   (3150 days)
    Half-Life from Model Lake : 8.249E+005  hours   (3.437E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.187           17.8         1000       
   Water     17.7            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.358           3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


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