ChemSpider 2D Image | MFCD00791768 | C17H16N2O2

MFCD00791768

  • Molecular FormulaC17H16N2O2
  • Average mass280.321 Da
  • Monoisotopic mass280.121185 Da
  • ChemSpider ID2131756

More details:

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

2,5-Pyrrolidinedione, 1-(4-methylphenyl)-3-(phenylamino)- [ACD/Index Name]
3-Anilino-1-(4-methylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-Anilino-1-(4-methylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-Anilino-1-(4-méthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-Anilino-1-(4-methylphenyl)pyrrolidine-2,5-dione
MFCD00791768
1-(4-methylphenyl)-3-(phenylamino)azolidine-2,5-dione
1-(4-methylphenyl)-3-(phenylamino)pyrrolidine-2,5-dione
3-(phenylamino)-1-(p-tolyl)pyrrolidine-2,5-dione
37910-33-1 [RN]

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

MLS000533098 [DBID]
SMR000140536 [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: 561.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.06
    ACD/KOC (pH 5.5): 219.04
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.07
    ACD/KOC (pH 7.4): 219.07
    Polar Surface Area: 49 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 218.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  442.6
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5631
   Biowin2 (Non-Linear Model)     :   0.3769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1319
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5348
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 9.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.00243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5379 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3131
      Log Koc:  3.496 

 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 = 0.704 (BCF = 5.055)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.014E+006  hours   (2.506E+005 days)
    Half-Life from Model Lake : 6.561E+007  hours   (2.734E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0488          2.74         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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