ChemSpider 2D Image | N-(4-{[4-(Benzyloxy)phenyl]sulfamoyl}phenyl)acetamide | C21H20N2O4S

N-(4-{[4-(Benzyloxy)phenyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC21H20N2O4S
  • Average mass396.460 Da
  • Monoisotopic mass396.114380 Da
  • ChemSpider ID1142627

More details:

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

Acetamide, N-[4-[[[4-(phenylmethoxy)phenyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(Benzyloxy)phenyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(Benzyloxy)phenyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(Benzyloxy)phényl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
330468-79-6 [RN]
MFCD01213948
N-[4-({[4-(benzyloxy)phenyl]amino}sulfonyl)phenyl]acetamide
N-[4-(4-Benzyloxy-phenylsulfamoyl)-phenyl]-acetamide
N-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]acetamide

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

BIM-0024121.P001 [DBID]
CBMicro_024166 [DBID]
EU-0043160 [DBID]
MixCom6_001190 [DBID]
ZINC01209130 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.04
    ACD/KOC (pH 5.5): 1527.67
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.65
    ACD/KOC (pH 7.4): 1509.12
    Polar Surface Area: 93 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 296.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  0.7901
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0289
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2327  (months      )
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0939
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6631
 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):  8.83E-009 Pa (6.62E-011 mm Hg)
  Log Koa (Koawin est  ): 17.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  8.04E+004 
   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 =  50.1985 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 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    :  4.247E+004
      Log Koc:  4.628 

 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 = 2.555 (BCF = 359.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.179E+011  hours   (3.825E+010 days)
    Half-Life from Model Lake : 1.001E+013  hours   (4.172E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000138        5.11         1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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