ChemSpider 2D Image | 2-{[N-(5-Chloro-2-methoxyphenyl)-N-(methylsulfonyl)glycyl]amino}-N-cyclohexylbenzamide | C23H28ClN3O5S

2-{[N-(5-Chloro-2-methoxyphenyl)-N-(methylsulfonyl)glycyl]amino}-N-cyclohexylbenzamide

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID1099400

More details:

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

2-{[N-(5-Chlor-2-methoxyphenyl)-N-(methylsulfonyl)glycyl]amino}-N-cyclohexylbenzamid [German] [ACD/IUPAC Name]
2-{[N-(5-Chloro-2-methoxyphenyl)-N-(methylsulfonyl)glycyl]amino}-N-cyclohexylbenzamide [ACD/IUPAC Name]
2-{[N-(5-Chloro-2-méthoxyphényl)-N-(méthylsulfonyl)glycyl]amino}-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[(5-chloro-2-methoxyphenyl)(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl- [ACD/Index Name]
2-{2-[(5-Chloro-2-methoxy-phenyl)-methanesulfonyl-amino]-acetylamino}-N-cyclohexyl-benzamide
2-{2-[N-(5-CHLORO-2-METHOXYPHENYL)METHANESULFONAMIDO]ACETAMIDO}-N-CYCLOHEXYLBENZAMIDE

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

ZINC01138240 [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: 1.620
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.43
ACD/KOC (pH 5.5): 2124.97
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.43
ACD/KOC (pH 7.4): 2124.96
Polar Surface Area: 113 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 361.7±5.0 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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-017  (Modified Grain method)
    Subcooled liquid VP: 4.8E-014 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):  0.0589
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.8333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8857
 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):  6.4E-012 Pa (4.8E-014 mm Hg)
  Log Koa (Koawin est  ): 17.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+005 
       Octanol/air (Koa) model:  8.91E+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 =  51.8781 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.474 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    :  4850
      Log Koc:  3.686 

 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 = 3.018 (BCF = 1041)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+011  hours   (1.192E+010 days)
    Half-Life from Model Lake :  3.12E+012  hours   (1.3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0286          4.95         1000       
   Water     4.38            4.32e+003    1000       
   Soil      81.1            8.64e+003    1000       
   Sediment  14.5            3.89e+004    0          
     Persistence Time: 6.09e+003 hr

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