ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-phenyl-1-indolizinecarbothioamide | C21H15ClN2S

2-(4-Chlorophenyl)-N-phenyl-1-indolizinecarbothioamide

  • Molecular FormulaC21H15ClN2S
  • Average mass362.875 Da
  • Monoisotopic mass362.064453 Da
  • ChemSpider ID13003855

More details:

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

1-Indolizinecarbothioamide, 2-(4-chlorophenyl)-N-phenyl- [ACD/Index Name]
2-(4-Chlorophenyl)-N-phenyl-1-indolizinecarbothioamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-phényl-1-indolizinecarbothioamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-phenyl-1-indolizincarbothioamid [German] [ACD/IUPAC Name]
2-(4-chlorophenyl)-N-phenylindolizine-1-carbothioamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13329.45
ACD/KOC (pH 5.5): 31197.11
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13210.69
ACD/KOC (pH 7.4): 30919.16
Polar Surface Area: 49 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 290.0±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.04409
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7306
   Biowin2 (Non-Linear Model)     :   0.5819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1585  (months      )
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2519
 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-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  4.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.6470 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.754E+005
      Log Koc:  5.244 

 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 = 3.871 (BCF = 7431)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.922E+009  hours   (3.718E+008 days)
    Half-Life from Model Lake : 9.734E+010  hours   (4.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       3.69e-005       1.05         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 5.12e+003 hr

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