ChemSpider 2D Image | 1-Benzyl-3-chloro-4-[(4-fluorophenyl)amino]-1H-pyrrole-2,5-dione | C17H12ClFN2O2

1-Benzyl-3-chloro-4-[(4-fluorophenyl)amino]-1H-pyrrole-2,5-dione

  • Molecular FormulaC17H12ClFN2O2
  • Average mass330.741 Da
  • Monoisotopic mass330.057129 Da
  • ChemSpider ID628828

More details:

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

1-Benzyl-3-chlor-4-[(4-fluorphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Benzyl-3-chloro-4-[(4-fluorophenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Benzyl-3-chloro-4-[(4-fluorophényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 3-chloro-4-[(4-fluorophenyl)amino]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3-chloro-4-(4-fluoroanilino)-1H-pyrrole-2,5-dione
1-benzyl-3-chloro-4-(4-fluoroanilino)pyrrole-2,5-dione
303034-95-9 [RN]
3-chloro-4-[(4-fluorophenyl)amino]-1-benzylazoline-2,5-dione
AC1LEZ8P
AGN-PC-0JVFEM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14183736 [DBID]
ZINC00121822 [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: 441.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.0±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 84.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 172.37
    ACD/KOC (pH 5.5): 1388.23
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 172.37
    ACD/KOC (pH 7.4): 1388.23
    Polar Surface Area: 49 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 230.6±5.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-011  (Modified Grain method)
    Subcooled liquid VP: 9.99E-009 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):  2.629
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4370
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7752  (months      )
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3928
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1044
 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):  1.33E-006 Pa (9.99E-009 mm Hg)
  Log Koa (Koawin est  ): 14.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7709 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7172
      Log Koc:  3.856 

 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 = 2.445 (BCF = 278.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.775E+008  hours   (1.99E+007 days)
    Half-Life from Model Lake : 5.209E+009  hours   (2.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00133         6.42         1000       
   Water     8.42            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.07            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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