ChemSpider 2D Image | N-(4-Chlorobenzyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(2-phenylethyl)glycinamide | C24H25ClN2O3S

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

  • Molecular FormulaC24H25ClN2O3S
  • Average mass456.985 Da
  • Monoisotopic mass456.127441 Da
  • ChemSpider ID953540

More details:

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

Acetamide, N-[(4-chlorophenyl)methyl]-2-[[(4-methylphenyl)sulfonyl](2-phenylethyl)amino]- [ACD/Index Name]
N-(4-Chlorbenzyl)-N2-[(4-methylphenyl)sulfonyl]-N2-(2-phenylethyl)glycinamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-N2-[(4-methylphenyl)sulfonyl]-N2-(2-phenylethyl)glycinamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-N2-[(4-méthylphényl)sulfonyl]-N2-(2-phényléthyl)glycinamide [French] [ACD/IUPAC Name]
N-(4-Chloro-benzyl)-2-[phenethyl-(toluene-4-sulfonyl)-amino]-acetamide
N-[(4-CHLOROPHENYL)METHYL]-2-[(4-METHYLPHENYL)SULFONYL-PHENETHYLAMINO]ACETAMIDE
N-[(4-chlorophenyl)methyl]-2-[N-(2-phenylethyl)(4-methylbenzene)sulfonamido]acetamide
N-[(4-CHLOROPHENYL)METHYL]-2-[N-(2-PHENYLETHYL)4-METHYLBENZENESULFONAMIDO]ACETAMIDE
N1-(4-chlorobenzyl)-N2-[(4-methylphenyl)sulfonyl]-N2-(2-phenylethyl)glycinamide

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

BAS 01316142 [DBID]
BIM-0001463.P001 [DBID]
CBMicro_001479 [DBID]
ZINC00857024 [DBID]

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: 1.613
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6143.34
ACD/KOC (pH 5.5): 17919.74
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6143.34
ACD/KOC (pH 7.4): 17919.74
Polar Surface Area: 75 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 360.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.1534
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.5371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8008  (months      )
   Biowin4 (Primary Survey Model) :   3.0963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3789
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6054
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  2.61E+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 =  35.4173 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    :  2.697E+006
      Log Koc:  6.431 

 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 = 2.855 (BCF = 716.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+010  hours   (5.444E+008 days)
    Half-Life from Model Lake : 1.425E+011  hours   (5.939E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0434          7.25         1000       
   Water     8.4             1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement