ChemSpider 2D Image | N-[4-(tert-Butylsulfamoyl)phenyl]-2-(2-thienyl)acetamide | C16H20N2O3S2

N-[4-(tert-Butylsulfamoyl)phenyl]-2-(2-thienyl)acetamide

  • Molecular FormulaC16H20N2O3S2
  • Average mass352.472 Da
  • Monoisotopic mass352.091522 Da
  • ChemSpider ID919114

More details:

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

2-Thiopheneacetamide, N-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(tert-Butylsulfamoyl)phenyl]-2-(2-thienyl)acetamide
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-2-propanyl)sulfamoyl]phényl}-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
510736-57-9 [RN]
MFCD03351967
N-(4-{[(tert-butyl)amino]sulfonyl}phenyl)-2-(2-thienyl)acetamide
N-(4-tert-Butylsulfamoyl-phenyl)-2-thiophen-2-yl-acetamide
N-[4-(tert-butylsulfamoyl)phenyl]-2-(thiophen-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05023894 [DBID]
ZINC00789954 [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: 1.602
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.59
    ACD/KOC (pH 5.5): 903.51
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.59
    ACD/KOC (pH 7.4): 903.50
    Polar Surface Area: 112 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 272.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  5.753
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.3891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0791  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1391
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0945
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5376 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4751
      Log Koc:  3.677 

 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 = 2.020 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+010  hours   (4.202E+008 days)
    Half-Life from Model Lake :   1.1E+011  hours   (4.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000194        9.32         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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