ChemSpider 2D Image | 1-(3-Acetylphenyl)-3-[(3-acetylphenyl)amino]-1H-pyrrole-2,5-dione | C20H16N2O4

1-(3-Acetylphenyl)-3-[(3-acetylphenyl)amino]-1H-pyrrole-2,5-dione

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID641636

More details:






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

1-(3-Acetylphenyl)-3-[(3-acetylphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(3-Acetylphenyl)-3-[(3-acetylphenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(3-Acétylphényl)-3-[(3-acétylphényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(3-acetylphenyl)-3-[(3-acetylphenyl)amino]- [ACD/Index Name]
1-acetyl-3-{3-[(3-acetylphenyl)amino]-2,5-dioxoazolinyl}benzene
3-(3-acetylanilino)-1-(3-acetylphenyl)pyrrole-2,5-dione
685851-95-0 [RN]

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

ZINC00149906 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 83.88
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 83.88
Polar Surface Area: 84 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 256.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  169
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  695.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3616
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2494  (months      )
   Biowin4 (Primary Survey Model) :   3.1923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1737
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2216
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8052 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.7
      Log Koc:  2.178 

 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 = -0.121 (BCF = 0.7572)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.269E+012  hours   (1.779E+011 days)
    Half-Life from Model Lake : 4.657E+013  hours   (1.94E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.54e-005       8.17         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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