ChemSpider 2D Image | 3-Nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide | C16H12N4O5S2

3-Nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide

  • Molecular FormulaC16H12N4O5S2
  • Average mass404.420 Da
  • Monoisotopic mass404.024902 Da
  • ChemSpider ID1622735

More details:

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

3-Nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide [ACD/IUPAC Name]
3-Nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-nitro-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}benzamide
Benzamide, 3-nitro-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
(3-nitrophenyl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}carboxamide
3-nitro-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)benzamide
3-Nitro-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-benzamide
3-nitro-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}benzamide
89565-47-9 [RN]
More...

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

ZINC02790493 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.715
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.68
    ACD/KOC (pH 5.5): 400.31
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 9.70
    ACD/KOC (pH 7.4): 126.57
    Polar Surface Area: 171 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 86.5±3.0 dyne/cm
    Molar Volume: 252.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-014  (Modified Grain method)
    Subcooled liquid VP: 9.83E-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):  4.256
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -17.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.3613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4698
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9002
 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):  1.31E-009 Pa (9.83E-012 mm Hg)
  Log Koa (Koawin est  ): 20.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  2.94E+007 
   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 =  33.5054 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.831 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    :  8836
      Log Koc:  3.946 

 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 = 1.500 (BCF = 31.6)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.956E+015  hours   (3.315E+014 days)
    Half-Life from Model Lake : 8.679E+016  hours   (3.616E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.36e-007       7.66         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement