ChemSpider 2D Image | 3-methyl-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]butanamide | C14H15N3O5S2

3-methyl-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]butanamide

  • Molecular FormulaC14H15N3O5S2
  • Average mass369.416 Da
  • Monoisotopic mass369.045319 Da
  • ChemSpider ID1429335

More details:

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

3-methyl-N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]butanamide
3-Methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}butanamide [ACD/IUPAC Name]
Butanamide, 3-methyl-N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]- [ACD/Index Name]
349540-65-4 [RN]
3-Methyl-N-[5-(4-nitro-benzenesulfonyl)-thiazol-2-yl]-butyramide
3-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]butanamide
3-methyl-N-{5-[(4-nitrophenyl)sulfonyl](1,3-thiazol-2-yl)}butanamide
AC1LXTW5
AGN-PC-0K9JJH
More...

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

ZINC02203451 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.71
    ACD/KOC (pH 5.5): 536.75
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 43.82
    ACD/KOC (pH 7.4): 514.53
    Polar Surface Area: 159 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 255.3±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-012  (Modified Grain method)
    Subcooled liquid VP: 5.33E-010 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):  9.873
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -16.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.4118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4072
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7220
 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):  7.11E-008 Pa (5.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.2 
       Octanol/air (Koa) model:  1.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9709 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2303
      Log Koc:  3.362 

 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 = 1.365 (BCF = 23.15)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.018E+014  hours   (2.507E+013 days)
    Half-Life from Model Lake : 6.565E+015  hours   (2.735E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.78e-008       28.6         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement