ChemSpider 2D Image | N~2~-Benzyl-N-(2,6-difluorophenyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide | C22H20F2N2O4S

N2-Benzyl-N-(2,6-difluorophenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamide

  • Molecular FormulaC22H20F2N2O4S
  • Average mass446.467 Da
  • Monoisotopic mass446.111176 Da
  • ChemSpider ID1102222

More details:

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

Acetamide, N-(2,6-difluorophenyl)-2-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]- [ACD/Index Name]
N2-Benzyl-N-(2,6-difluorophenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-Benzyl-N-(2,6-difluorophényl)-N2-[(4-méthoxyphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N2-Benzyl-N-(2,6-difluorphenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-N-(2,6-difluoro-phenyl)-acetamide
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
675861-04-8 [RN]
N2-benzyl-N1-(2,6-difluorophenyl)-N2-[(4-methoxyphenyl)sulfonyl]glycinamide

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

ZINC01142435 [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: 1.612
    Molar Refractivity: 113.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 714.59
    ACD/KOC (pH 5.5): 3841.78
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 714.44
    ACD/KOC (pH 7.4): 3841.00
    Polar Surface Area: 84 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 325.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-013  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  14.55
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.730E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6148
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5417
 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):  1.13E-008 Pa (8.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  65.2 
   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 =  27.0734 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.741 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    :  1.308E+005
      Log Koc:  5.117 

 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 = 1.133 (BCF = 13.58)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.598E+010  hours   (2.332E+009 days)
    Half-Life from Model Lake : 6.107E+011  hours   (2.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00129         9.48         1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.22e+003 hr

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