InChI=1/C20H17ClN2O4/c1-3-27-20(26)13-7-9-14(10-8-13)22-17-16(21)18(24)23(19(17)25)15-6-4-5-12(2)11-15/h4-11,22H,3H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1324994
Empirical Formula:	C₂₀H₁₇ClN₂O₄
Molecular Weight:	384.813
Nominal Mass:	384 Da
Average Mass:	384.813 Da
Monoisotopic Mass:	384.087685 Da

Systematic Name:

ethyl 4-{[4-chloro-1-(3-methylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate

SMILES:

O=C(OCC)c1ccc(cc1)NC=3C(=O)N(c2cccc(c2)C)C(=O)C=3Cl Copy

InChI:

InChI=1/C20H17ClN2O4/c1-3-27-20(26)13-7-9-14(10-8-13)22-17-16(21)18(24)23(19(17)25)15-6-4-5-12(2)11-15/h4-11,22H,3H2,1-2H3 Copy

InChIKey:

BVPJRFLWNIZXEF-UHFFFAOYAA

Std. InChI:

InChI=1S/C20H17ClN2O4/c1-3-27-20(26)13-7-9-14(10-8-13)22-17-16(21)18(24)23(19(17)25)15-6-4-5-12(2)11-15/h4-11,22H,3H2,1-2H3 Copy

Std. InChIKey:

BVPJRFLWNIZXEF-UHFFFAOYSA-N

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.78	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.78	ACD/LogD (pH 7.4):	3.78
ACD/BCF (pH 5.5):	442.18	ACD/BCF (pH 7.4):	442.18
ACD/KOC (pH 5.5):	2724.74	ACD/KOC (pH 7.4):	2724.74
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	66.92 Å²
Index of Refraction:	1.645	Molar Refractivity:	100.36 cm³
Molar Volume:	276.6 cm³	Polarizability:	39.78 10^-24cm³
Surface Tension:	61.4 dyne/cm	Density:	1.39 g/cm³
Flash Point:	263.4 °C	Enthalpy of Vaporization:	78.29 kJ/mol
Boiling Point:	511.9 °C at 760 mmHg	Vapour Pressure:	1.36E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.904
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.576E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4481
   Biowin2 (Non-Linear Model)     :   0.1738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1060  (months      )
   Biowin4 (Primary Survey Model) :   3.2440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4733
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 14.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  199 
   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 =  49.6999 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 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    :  4566
      Log Koc:  3.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.567 (BCF = 369.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+009  hours   (9.133E+007 days)
    Half-Life from Model Lake : 2.391E+010  hours   (9.963E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0134          5.14         1000       
   Water     8.63            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  4.62            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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