ChemSpider 2D Image | N~2~-(3-Chloro-4-methoxyphenyl)-N-cyclohexyl-N~2~-(phenylsulfonyl)glycinamide | C21H25ClN2O4S

N2-(3-Chloro-4-methoxyphenyl)-N-cyclohexyl-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID942316

More details:






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

Acetamide, 2-[(3-chloro-4-methoxyphenyl)(phenylsulfonyl)amino]-N-cyclohexyl- [ACD/Index Name]
N2-(3-Chlor-4-methoxyphenyl)-N-cyclohexyl-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(3-Chloro-4-methoxyphenyl)-N-cyclohexyl-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(3-Chloro-4-méthoxyphényl)-N-cyclohexyl-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(3-chloro-4-methoxyphenyl)(phenylsulfonyl)amino]-N-cyclohexylacetamide
2-[Benzenesulfonyl-(3-chloro-4-methoxy-phenyl)-amino]-N-cyclohexyl-acetamide
N2-(3-chloro-4-methoxyphenyl)-N1-cyclohexyl-N2-(phenylsulfonyl)glycinamide

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

A1696/0072317 [DBID]
BAS 00550634 [DBID]
BIM-0025973.P001 [DBID]
CBMicro_026175 [DBID]
EU-0018239 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 306.01
ACD/KOC (pH 5.5): 2093.58
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 306.01
ACD/KOC (pH 7.4): 2093.58
Polar Surface Area: 84 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 325.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.1941
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.8216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9366  (months      )
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1155
 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):  9.43E-009 Pa (7.07E-011 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  318 
       Octanol/air (Koa) model:  106 
   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 =  39.9154 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.216 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    :  8784
      Log Koc:  3.944 

 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 = 2.877 (BCF = 753.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.837E+008  hours   (2.016E+007 days)
    Half-Life from Model Lake : 5.277E+009  hours   (2.199E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0732          6.43         1000       
   Water     9.2             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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