ChemSpider 2D Image | Cinnamic acid anhydride | C18H14O3

Cinnamic acid anhydride

  • Molecular FormulaC18H14O3
  • Average mass278.302 Da
  • Monoisotopic mass278.094299 Da
  • ChemSpider ID83771

More details:

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

3-Phenylacrylic anhydride [ACD/IUPAC Name]
3-Phenylacrylsäureanhydrid [German] [ACD/IUPAC Name]
538-56-7 [RN]
Anhydride 3-phénylacrylique [French] [ACD/IUPAC Name]
Cinnamic acid anhydride
3-Phenylacrylicanhydride

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

NCIOpen2_004218 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 467.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 228.0±22.9 °C
Index of Refraction: 1.641
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.09
ACD/KOC (pH 5.5): 1664.38
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.09
ACD/KOC (pH 7.4): 1664.38
Polar Surface Area: 43 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 232.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  20.85
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0241
 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):  0.00912 Pa (6.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1463 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.4663 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4642
      Log Koc:  3.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.409E+002  L/mol-sec
  Kb Half-Life at pH 8:      47.953  minutes
  Kb Half-Life at pH 7:       7.992  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.911 (BCF = 81.4)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+004  hours   (2045 days)
    Half-Life from Model Lake : 5.356E+005  hours   (2.232E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0801          4.09         1000       
   Water     14.8            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.826           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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