ChemSpider 2D Image | 1-(3-(3,4-Bis(acetyloxy)phenyl)-1-oxo-2-propenyl)-2-pyrrolidinone | C17H17NO6

1-(3-(3,4-Bis(acetyloxy)phenyl)-1-oxo-2-propenyl)-2-pyrrolidinone

  • Molecular FormulaC17H17NO6
  • Average mass331.320 Da
  • Monoisotopic mass331.105591 Da
  • ChemSpider ID4952502
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(3-(3,4-Bis(acetyloxy)phenyl)-1-oxo-2-propenyl)-2-pyrrolidinone
2-Pyrrolidinone, 1-(3-(3,4-bis(acetyloxy)phenyl)-1-oxo-2-propenyl)-
2-Pyrrolidinone, 1-[(2E)-3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propen-1-yl]- [ACD/Index Name]
4-[(1E)-3-Oxo-3-(2-oxo-1-pyrrolidinyl)-1-propen-1-yl]-1,2-phenylen-diacetat [German] [ACD/IUPAC Name]
4-[(1E)-3-Oxo-3-(2-oxo-1-pyrrolidinyl)-1-propen-1-yl]-1,2-phenylene diacetate [ACD/IUPAC Name]
4-[(1E)-3-Oxo-3-(2-oxopyrrolidin-1-yl)prop-1-en-1-yl]-1,2-phenylene diacetate
Diacétate de 4-[(1E)-3-oxo-3-(2-oxo-1-pyrrolidinyl)-1-propén-1-yl]-1,2-phénylène [French] [ACD/IUPAC Name]
110882-08-1 [RN]
3,4-Dacp
N-(3,4-diacetoxycinnamoyl)-2-pyrrolidone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 66.99
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 66.99
Polar Surface Area: 90 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 251.6±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-008 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):  717.5
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2560.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.2727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2273
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6464 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.3064 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.833 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): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200
      Log Koc:  2.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.646E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.200  days   
  Kb Half-Life at pH 7:      22.003  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.245 (BCF = 1.759)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.229E+009  hours   (1.762E+008 days)
    Half-Life from Model Lake : 4.614E+010  hours   (1.922E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.37e-005       4.89         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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