ChemSpider 2D Image | N-[4-(Mesitylsulfamoyl)phenyl]acetamide | C17H20N2O3S

N-[4-(Mesitylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC17H20N2O3S
  • Average mass332.417 Da
  • Monoisotopic mass332.119476 Da
  • ChemSpider ID638026

More details:

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

294885-60-2 [RN]
Acetamide, N-[4-[[(2,4,6-trimethylphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Mesitylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(Mesitylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(Mésitylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-[[(2,4,6-Trimethylphenyl)amino]sulfonyl]phenyl]acetamide
N-{4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl}acetamide
4'-(2,4,6-Trimethylphenylsulfamoyl)acetanilide
4'-(Mesitylsulfamoyl)acetanilide
acetamide, n-???[4-???[[(2,???4,???6-???trimethylphenyl)???amino]???sulfonyl]???phenyl]???-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033878.P001 [DBID]
CBMicro_033830 [DBID]
ZINC00143132 [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: 1.614
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.13
ACD/KOC (pH 5.5): 661.03
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.91
ACD/KOC (pH 7.4): 658.61
Polar Surface Area: 84 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 260.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-011  (Modified Grain method)
    Subcooled liquid VP: 5.09E-009 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):  2.587
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9634
   Biowin2 (Non-Linear Model)     :   0.9377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1858  (months      )
   Biowin4 (Primary Survey Model) :   3.3680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4993
 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):  6.79E-007 Pa (5.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0001 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6567
      Log Koc:  3.817 

 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 = 2.442 (BCF = 276.8)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+009  hours   (1.239E+008 days)
    Half-Life from Model Lake : 3.244E+010  hours   (1.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000431        4.28         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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