ChemSpider 2D Image | N-[5-(Butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide | C13H14N4O5S2

N-[5-(Butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

  • Molecular FormulaC13H14N4O5S2
  • Average mass370.404 Da
  • Monoisotopic mass370.040558 Da
  • ChemSpider ID12261256

More details:

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

benzamide, N-[(2E)-5-(butylsulfonyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2-nitro-
Benzamide, N-[5-(butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitro- [ACD/Index Name]
N-[5-(Butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-[5-(Butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide [ACD/IUPAC Name]
N-[5-(Butylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide [French] [ACD/IUPAC Name]
895825-68-0 [RN]
N-(5-butylsulfonyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzamide
N-[(2E)-5-(butylsulfonyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2-nitrobenzamide
N-[5-(butane-1-sulfonyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
N-[5-(butylsulfonyl)(1,3,4-thiadiazol-2-yl)](2-nitrophenyl)carboxamide

    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: 1.621
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 11.99
    ACD/KOC (pH 5.5): 195.51
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.90
    Polar Surface Area: 171 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 247.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.23E-011 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):  88.2
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -16.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5847
   Biowin2 (Non-Linear Model)     :   0.4441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2692
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6469
 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):  6.97E-009 Pa (5.23E-011 mm Hg)
  Log Koa (Koawin est  ): 18.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  430 
       Octanol/air (Koa) model:  2.88E+005 
   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 =  12.5453 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.231 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    :  122.7
      Log Koc:  2.089 

 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 = 0.502 (BCF = 3.174)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+015  hours   (6.21E+013 days)
    Half-Life from Model Lake : 1.626E+016  hours   (6.775E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.61e-007       20.5         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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