ChemSpider 2D Image | 3-Chloro-1-(4-fluorobenzyl)-4-[(3-hydroxy-4-methylphenyl)amino]-1H-pyrrole-2,5-dione | C18H14ClFN2O3

3-Chloro-1-(4-fluorobenzyl)-4-[(3-hydroxy-4-methylphenyl)amino]-1H-pyrrole-2,5-dione

  • Molecular FormulaC18H14ClFN2O3
  • Average mass360.767 Da
  • Monoisotopic mass360.067688 Da
  • ChemSpider ID5774752

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-1-[(4-fluorophenyl)methyl]-4-[(3-hydroxy-4-methylphenyl)amino]- [ACD/Index Name]
3-Chlor-1-(4-fluorbenzyl)-4-[(3-hydroxy-4-methylphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(4-fluorobenzyl)-4-[(3-hydroxy-4-methylphenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(4-fluorobenzyl)-4-[(3-hydroxy-4-méthylphényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-chloro-1-[(4-fluorophenyl)methyl]-4-(3-hydroxy-4-methylanilino)pyrrole-2,5-dione
3-chloro-1-[(4-fluorophenyl)methyl]-4-[(3-hydroxy-4-methylphenyl)amino]azoline-2,5-dione

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

ZINC05012218 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 501.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 256.9±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.57
ACD/KOC (pH 5.5): 1003.73
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.34
ACD/KOC (pH 7.4): 1001.61
Polar Surface Area: 70 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 243.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.09E-011 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):  3.029
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.225 mg/L

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

 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]:  4.231E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4089
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3929
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4228
 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):  8.12E-009 Pa (6.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  1.48E+005 
   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 = 220.8033 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.92E+004
      Log Koc:  4.283 

 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 = 2.226 (BCF = 168.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.344E+012  hours   (1.81E+011 days)
    Half-Life from Model Lake : 4.739E+013  hours   (1.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       1.04e-005       1.16         1000       
   Water     4.28            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.07            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

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