ChemSpider 2D Image | 2-{N-[4-(benzyloxy)phenyl]methanesulfonamido}-N-(2,4-difluorophenyl)acetamide | C22H20F2N2O4S

2-{N-[4-(benzyloxy)phenyl]methanesulfonamido}-N-(2,4-difluorophenyl)acetamide

  • Molecular FormulaC22H20F2N2O4S
  • Average mass446.467 Da
  • Monoisotopic mass446.111176 Da
  • ChemSpider ID1670275

More details:

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

2-{N-[4-(benzyloxy)phenyl]methanesulfonamido}-N-(2,4-difluorophenyl)acetamide
Acetamide, N-(2,4-difluorophenyl)-2-[(methylsulfonyl)[4-(phenylmethoxy)phenyl]amino]- [ACD/Index Name]
N2-[4-(Benzyloxy)phenyl]-N-(2,4-difluorophenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-[4-(Benzyloxy)phényl]-N-(2,4-difluorophényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N2-[4-(Benzyloxy)phenyl]-N-(2,4-difluorphenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-[(4-Benzyloxy-phenyl)-methanesulfonyl-amino]-N-(2,4-difluoro-phenyl)-acetamide
832107-12-7 [RN]
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
N2-[4-(benzyloxy)phenyl]-N1-(2,4-difluorophenyl)-N2-(methylsulfonyl)glycinamide

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

ZINC02880758 [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: 1.627
    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: 3.02
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.64
    ACD/KOC (pH 5.5): 1651.21
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.60
    ACD/KOC (pH 7.4): 1650.89
    Polar Surface Area: 84 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 319.1±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) =  3.63

 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):  1.249
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.603
      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  ): 14.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  98.4 
   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 =  30.9675 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.145 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    :  1.565E+005
      Log Koc:  5.194 

 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 = 2.094 (BCF = 124.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.758E+009  hours   (1.983E+008 days)
    Half-Life from Model Lake : 5.191E+010  hours   (2.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00728         8.29         1000       
   Water     4.78            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.747           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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