ChemSpider 2D Image | N~2~-(2-Chlorophenyl)-N-(3-methoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C22H21ClN2O4S

N2-(2-Chlorophenyl)-N-(3-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC22H21ClN2O4S
  • Average mass444.931 Da
  • Monoisotopic mass444.091064 Da
  • ChemSpider ID1015015

More details:






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

Acetamide, 2-[(2-chlorophenyl)[(4-methylphenyl)sulfonyl]amino]-N-(3-methoxyphenyl)- [ACD/Index Name]
N2-(2-Chlorophenyl)-N-(3-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(2-Chlorophényl)-N-(3-méthoxyphényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N2-(2-Chlorphenyl)-N-(3-methoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxyphenyl)acetamide
2-[(2-Chloro-phenyl)-(toluene-4-sulfonyl)-amino]-N-(3-methoxy-phenyl)-acetamide
2-[N-(2-CHLOROPHENYL)4-METHYLBENZENESULFONAMIDO]-N-(3-METHOXYPHENYL)ACETAMIDE
2-{2-chloro[(4-methylphenyl)sulfonyl]anilino}-N-(3-methoxyphenyl)acetamide
333458-28-9 [RN]
AGN-PC-0K1Z1O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15440673 [DBID]
ZINC00972257 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1790.30
ACD/KOC (pH 5.5): 7413.80
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1790.29
ACD/KOC (pH 7.4): 7413.77
Polar Surface Area: 84 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 326.8±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.1496
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -10.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.5478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8221  (months      )
   Biowin4 (Primary Survey Model) :   3.2545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0936
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5266
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 15.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  817 
   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 = 149.1306 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 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    :  9.442E+004
      Log Koc:  4.975 

 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 = 2.934 (BCF = 858.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+009  hours   (1.333E+008 days)
    Half-Life from Model Lake :  3.49E+010  hours   (1.454E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0293          1.72         1000       
   Water     9.69            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  15.9            1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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