ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}acetamide | C16H20N2O2S2

N-(4-Methoxyphenyl)-2-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}acetamide

  • Molecular FormulaC16H20N2O2S2
  • Average mass336.472 Da
  • Monoisotopic mass336.096619 Da
  • ChemSpider ID1043087

More details:

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

Acetamide, 2-[[4-(1,1-dimethylethyl)-2-thiazolyl]thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-{[4-(2-méthyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-(4-tert-Butyl-thiazol-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
2-[(4-tert-butyl-1,3-thiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
825656-47-1 [RN]
IUPIMDWBFUEGLH-UHFFFAOYSA-N

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

ZINC01049646 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 564.81
    ACD/KOC (pH 5.5): 3246.16
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.02
    ACD/KOC (pH 7.4): 3247.32
    Polar Surface Area: 105 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 272.1±5.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-008 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):  1.57
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.8096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1312  (months      )
   Biowin4 (Primary Survey Model) :   3.4914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1928
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6575
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  8.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9388 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8157
      Log Koc:  3.912 

 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 = 2.616 (BCF = 412.9)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+011  hours   (3.129E+010 days)
    Half-Life from Model Lake : 8.193E+012  hours   (3.414E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       1.98e-007       12.9         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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