ChemSpider 2D Image | 2-[4-(3-Oxo-3-phenyl-propenyl)-phenyl]-isoindole-1,3-dione | C23H15NO3

2-[4-(3-Oxo-3-phenyl-propenyl)-phenyl]-isoindole-1,3-dione

  • Molecular FormulaC23H15NO3
  • Average mass353.370 Da
  • Monoisotopic mass353.105194 Da
  • ChemSpider ID4678874

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[4-[(1E)-3-oxo-3-phenyl-1-propen-1-yl]phenyl]- [ACD/Index Name]
2-[4-(3-Oxo-3-phenyl-propenyl)-phenyl]-isoindole-1,3-dione
2-{4-[(1E)-3-Oxo-3-phenyl-1-propen-1-yl]phenyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-[(1E)-3-Oxo-3-phenyl-1-propen-1-yl]phenyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-[(1E)-3-Oxo-3-phényl-1-propén-1-yl]phényl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-isoindole-1,3(2H)-dione, 2-[4-[(1E)-3-oxo-3-phenyl-1-propenyl]phenyl]-
2-[4-(3-oxo-3-phenyl-1-propenyl)phenyl]-1H-isoindole-1,3(2H)-dione
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione
2-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-1H-isoindole-1,3(2H)-dione
302927-43-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33365009 [DBID]
BAS 00132773 [DBID]
ZINC04315092 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 271.9±25.2 °C
    Index of Refraction: 1.697
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 445.84
    ACD/KOC (pH 5.5): 2740.84
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.84
    ACD/KOC (pH 7.4): 2740.84
    Polar Surface Area: 54 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 267.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  4.325
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.3400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1022
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7253
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 13.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9401 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.6001 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.507 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.287 (BCF = 19.37)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.87E+008  hours   (2.029E+007 days)
    Half-Life from Model Lake : 5.313E+009  hours   (2.214E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0896          5.87         1000       
   Water     13.7            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.49            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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