ChemSpider 2D Image | 4-(Diisobutylsulfamoyl)-N-(naphtho[2,1-d][1,3]thiazol-2-yl)benzamide | C26H29N3O3S2

4-(Diisobutylsulfamoyl)-N-(naphtho[2,1-d][1,3]thiazol-2-yl)benzamide

  • Molecular FormulaC26H29N3O3S2
  • Average mass495.657 Da
  • Monoisotopic mass495.165039 Da
  • ChemSpider ID3620899

More details:

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

4-(Diisobutylsulfamoyl)-N-(naphtho[2,1-d][1,3]thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-(Diisobutylsulfamoyl)-N-(naphtho[2,1-d][1,3]thiazol-2-yl)benzamide [ACD/IUPAC Name]
4-(Diisobutylsulfamoyl)-N-(naphto[2,1-d][1,3]thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[bis(2-methylpropyl)amino]sulfonyl]-N-(naphtho[2,1-d]thiazol-2-yl)- [ACD/Index Name]
361478-94-6 [RN]
4-(N,N-diisobutylsulfamoyl)-N-(naphtho[2,1-d]thiazol-2-yl)benzamide
4-[bis(2-methylpropyl)sulfamoyl]-N-{naphtho[2,1-d][1,3]thiazol-2-yl}benzamide
N-benzo[g][1,3]benzothiazol-2-yl-4-[bis(2-methylpropyl)sulfamoyl]benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 140.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.23
    ACD/LogD (pH 5.5): 6.01
    ACD/BCF (pH 5.5): 21741.25
    ACD/KOC (pH 5.5): 44280.41
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21708.69
    ACD/KOC (pH 7.4): 44214.09
    Polar Surface Area: 116 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 384.6±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.0002555
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -12.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.2054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0474  (months      )
   Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5616
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2403
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 18.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  2.1E+006 
   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 =  78.3142 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.002E+006
      Log Koc:  6.001 

 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 = 4.132 (BCF = 1.355e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.394E+011  hours   (9.976E+009 days)
    Half-Life from Model Lake : 2.612E+012  hours   (1.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0113          2.62         1000       
   Water     2.03            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

    Click to predict properties on the Chemicalize site


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