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ChemSpider 2D Image | 3-Chloro-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)-1H-pyrrole-2,5-dione | C19H17ClN2O4

3-Chloro-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC19H17ClN2O4
  • Average mass372.802 Da
  • Monoisotopic mass372.087677 Da
  • ChemSpider ID998422

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)- [ACD/Index Name]
3-Chlor-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-4-[(2-éthoxyphényl)amino]-1-(3-méthoxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-chloro-4-(2-ethoxyanilino)-1-(3-methoxyphenyl)pyrrole-2,5-dione
3-chloro-4-[(2-ethoxyphenyl)amino]-1-(3-methoxyphenyl)azoline-2,5-dione

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

ZINC00939895 [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: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.53
ACD/KOC (pH 5.5): 1714.74
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.53
ACD/KOC (pH 7.4): 1714.74
Polar Surface Area: 68 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 269.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  3.597
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3904 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 :   2.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -10.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4887
   Biowin2 (Non-Linear Model)     :   0.1753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9509  (months      )
   Biowin4 (Primary Survey Model) :   3.2551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  6.96E-008 Pa (5.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.1 
       Octanol/air (Koa) model:  99.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.5371 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3112
      Log Koc:  3.493 

 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 = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.382E+009  hours   (1.826E+008 days)
    Half-Life from Model Lake :  4.78E+010  hours   (1.992E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00314         1.4          1000       
   Water     9.38            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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