ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide | C18H15N3O5S3

2-(Benzylsulfanyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide

  • Molecular FormulaC18H15N3O5S3
  • Average mass449.524 Da
  • Monoisotopic mass449.017395 Da
  • ChemSpider ID3375646

More details:

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

2-(Benzylsulfanyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-{5-[(4-nitrophényl)sulfonyl]-1,3-thiazol-2-yl}acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylthio)-N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.29
ACD/KOC (pH 5.5): 1107.82
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 69.61
ACD/KOC (pH 7.4): 610.65
Polar Surface Area: 184 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 296.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-012 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):  0.4022
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -19.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5667
   Biowin2 (Non-Linear Model)     :   0.1990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6102
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6633
 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):  1.57E-010 Pa (1.18E-012 mm Hg)
  Log Koa (Koawin est  ): 23.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+004 
       Octanol/air (Koa) model:  4.68E+010 
   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 =  19.5028 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.993E+004
      Log Koc:  4.778 

 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 = 2.169 (BCF = 147.5)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+018  hours   (7.496E+016 days)
    Half-Life from Model Lake : 1.963E+019  hours   (8.177E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       5.29e-009       13.2         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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