ChemSpider 2D Image | N-(4-Chloro-2-methylphenyl)-N~2~-(2-fluorophenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C22H20ClFN2O3S

N-(4-Chloro-2-methylphenyl)-N2-(2-fluorophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC22H20ClFN2O3S
  • Average mass446.922 Da
  • Monoisotopic mass446.086731 Da
  • ChemSpider ID1582829

More details:

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

Acetamide, N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-(4-Chlor-2-methylphenyl)-N2-(2-fluorphenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-N2-(2-fluorophenyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-N2-(2-fluorophényl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N-(4-CHLORO-2-METHYLPHENYL)-2-(2-FLUORO-N-(4-METHYLPHENYL)SULFONYLANILINO)ACETAMIDE
N-(4-Chloro-2-methyl-phenyl)-2-[(2-fluoro-phenyl)-(toluene-4-sulfonyl)-amino]-acetamide
N-(4-CHLORO-2-METHYLPHENYL)-2-[N-(2-FLUOROPHENYL)4-METHYLBENZENESULFONAMIDO]ACETAMIDE

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

ZINC02648385 [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: 1.637
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2662.19
ACD/KOC (pH 5.5): 9848.74
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2662.16
ACD/KOC (pH 7.4): 9848.64
Polar Surface Area: 75 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 323.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.1186
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9013
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  47.2 
   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 =  16.5100 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.774 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    :  3.552E+005
      Log Koc:  5.550 

 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 = 3.013 (BCF = 1032)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+008  hours   (6.14E+006 days)
    Half-Life from Model Lake : 1.607E+009  hours   (6.698E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0522          15.5         1000       
   Water     3.99            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  12.9            3.89e+004    0          
     Persistence Time: 6.84e+003 hr

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