ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]-N-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]acetamide | C16H20N2O3S2

2-[(4-Methylphenyl)sulfonyl]-N-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC16H20N2O3S2
  • Average mass352.472 Da
  • Monoisotopic mass352.091522 Da
  • ChemSpider ID3758944

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

2-[(4-Methylphenyl)sulfonyl]-N-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-N-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-N-[4-(2-méthyl-2-propanyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(1,1-dimethylethyl)-2-thiazolyl]-2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
825610-56-8 [RN]
AC1NCWDN
AGN-PC-0LDCZL
CHEMBL1718099
MLS001218566
MolPort-001-598-780
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42941394 [DBID]
ASN 09831993 [DBID]
ZINC04496127 [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: 1.589
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.00
    ACD/KOC (pH 5.5): 1597.09
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 55.81
    ACD/KOC (pH 7.4): 418.44
    Polar Surface Area: 113 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 274.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  7.67
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -14.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.452
      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)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1277
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  6.95E+004 
   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 =   8.8035 E-12 cm3/molecule-sec
      Half-Life =     1.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4617
      Log Koc:  3.664 

 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 = 1.908 (BCF = 80.88)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+012  hours   (2.16E+011 days)
    Half-Life from Model Lake : 5.656E+013  hours   (2.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.87e-007       29.2         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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