ChemSpider 2D Image | 2-Chloro-N-(3-{[(phenylacetyl)carbamothioyl]amino}phenyl)benzamide | C22H18ClN3O2S

2-Chloro-N-(3-{[(phenylacetyl)carbamothioyl]amino}phenyl)benzamide

  • Molecular FormulaC22H18ClN3O2S
  • Average mass423.915 Da
  • Monoisotopic mass423.080811 Da
  • ChemSpider ID1018943

More details:

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

2-Chlor-N-(3-{[(phenylacetyl)carbamothioyl]amino}phenyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(3-{[(2-phénylacétyl)carbamothioyl]amino}phényl)benzamide [French] [ACD/IUPAC Name]
2-Chloro-N-(3-{[(phenylacetyl)carbamothioyl]amino}phenyl)benzamide [ACD/IUPAC Name]
Benzeneacetamide, N-[[[3-[(2-chlorobenzoyl)amino]phenyl]amino]thioxomethyl]- [ACD/Index Name]
2-CHLORO-N-(3-{[(2-PHENYLACETAMIDO)METHANETHIOYL]AMINO}PHENYL)BENZAMIDE
2-chloro-N-[3-({[(phenylacetyl)amino]carbonothioyl}amino)phenyl]benzamide
2-chloro-N-[3-({[(phenylacetyl)amino]carbothioyl}amino)phenyl]benzamide
2-Chloro-N-[3-(3-phenylacetyl-thioureido)-phenyl]-benzamide

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

AM-879/40769431 [DBID]
ZINC00980422 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 457.98
ACD/KOC (pH 5.5): 2793.97
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.76
ACD/KOC (pH 7.4): 2762.10
Polar Surface Area: 102 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 304.4±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-016  (Modified Grain method)
    Subcooled liquid VP: 8.59E-013 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):  0.2425
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1765
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8403  (months      )
   Biowin4 (Primary Survey Model) :   3.6234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4140
 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):  1.15E-010 Pa (8.59E-013 mm Hg)
  Log Koa (Koawin est  ): 17.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+004 
       Octanol/air (Koa) model:  4.22E+004 
   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 = 206.2005 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  1.525E+004
      Log Koc:  4.183 

 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 = 2.864 (BCF = 730.7)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+011  hours   (8.275E+009 days)
    Half-Life from Model Lake : 2.166E+012  hours   (9.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0193          1.24         1000       
   Water     9.78            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 2.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement