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Search term: MF = 'C_{23}H_{22}Cl_{2}N_{2}O_{3}S'
ChemSpider 2D Image | N~2~-(2-Chlorobenzyl)-N~2~-[(4-chlorophenyl)sulfonyl]-N-(1-phenylethyl)glycinamide | C23H22Cl2N2O3S

N2-(2-Chlorobenzyl)-N2-[(4-chlorophenyl)sulfonyl]-N-(1-phenylethyl)glycinamide

  • Molecular FormulaC23H22Cl2N2O3S
  • Average mass477.403 Da
  • Monoisotopic mass476.072815 Da
  • ChemSpider ID2186166

More details:

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

2-{N-[(2-chlorophenyl)methyl]-4-chlorobenzenesulfonamido}-N-(1-phenylethyl)acetamide
Acetamide, 2-[[(2-chlorophenyl)methyl][(4-chlorophenyl)sulfonyl]amino]-N-(1-phenylethyl)- [ACD/Index Name]
N2-(2-Chlorbenzyl)-N2-[(4-chlorphenyl)sulfonyl]-N-(1-phenylethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2-Chlorobenzyl)-N2-[(4-chlorophenyl)sulfonyl]-N-(1-phenylethyl)glycinamide [ACD/IUPAC Name]
N2-(2-Chlorobenzyl)-N2-[(4-chlorophényl)sulfonyl]-N-(1-phényléthyl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-Chloro-benzenesulfonyl)-(2-chloro-benzyl)-amino]-N-(1-phenyl-ethyl)-acetamide
2-{N-[(2-CHLOROPHENYL)METHYL]4-CHLOROBENZENESULFONAMIDO}-N-(1-PHENYLETHYL)ACETAMIDE
N2-(2-chlorobenzyl)-N2-[(4-chlorophenyl)sulfonyl]-N1-(1-phenylethyl)glycinamide

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: 1.621
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11601.65
ACD/KOC (pH 5.5): 28246.98
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11601.64
ACD/KOC (pH 7.4): 28246.95
Polar Surface Area: 75 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 356.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  0.1086
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4937
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4780
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5866
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  4.07E+003 
   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 =  35.4124 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.624 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    :  2.468E+006
      Log Koc:  6.392 

 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 = 2.873 (BCF = 747.3)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.99E+010  hours   (8.29E+008 days)
    Half-Life from Model Lake :  2.17E+011  hours   (9.043E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0122          7.25         1000       
   Water     3.81            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.1             3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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