ChemSpider 2D Image | 2-Amino-N-(2-chlorophenyl)-3-(3-nitrobenzoyl)-1-indolizinecarboxamide | C22H15ClN4O4

2-Amino-N-(2-chlorophenyl)-3-(3-nitrobenzoyl)-1-indolizinecarboxamide

  • Molecular FormulaC22H15ClN4O4
  • Average mass434.832 Da
  • Monoisotopic mass434.078186 Da
  • ChemSpider ID18435319

More details:

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

1-Indolizinecarboxamide, 2-amino-N-(2-chlorophenyl)-3-(3-nitrobenzoyl)- [ACD/Index Name]
2-Amino-N-(2-chlorophenyl)-3-(3-nitrobenzoyl)-1-indolizinecarboxamide [ACD/IUPAC Name]
2-Amino-N-(2-chlorophényl)-3-(3-nitrobenzoyl)-1-indolizinecarboxamide [French] [ACD/IUPAC Name]
2-Amino-N-(2-chlorphenyl)-3-(3-nitrobenzoyl)-1-indolizincarboxamid [German] [ACD/IUPAC Name]
2-amino-N-(2-chlorophenyl)-3-(3-nitrobenzoyl)indolizine-1-carboxamide
2-amino-N-(2-chlorophenyl)-3-[(3-nitrophenyl)carbonyl]indolizine-1-carboxamide
904267-16-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1288.43
ACD/KOC (pH 5.5): 5858.41
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1288.41
ACD/KOC (pH 7.4): 5858.31
Polar Surface Area: 122 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 293.9±7.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.4996
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -21.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5776
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1630
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 25.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  6.84E+012 
   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 = 203.8474 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.774E+004
      Log Koc:  4.679 

 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 = 1.327 (BCF = 21.24)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+020  hours   (1.103E+019 days)
    Half-Life from Model Lake : 2.889E+021  hours   (1.204E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.31e-011       1.26         1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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