ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide | C17H11N3O3S

N-(1,3-Benzothiazol-2-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide

  • Molecular FormulaC17H11N3O3S
  • Average mass337.353 Da
  • Monoisotopic mass337.052124 Da
  • ChemSpider ID1054739

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

1H-Isoindole-5-carboxamide, N-2-benzothiazolyl-2,3-dihydro-2-methyl-1,3-dioxo- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-2-methyl-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-méthyl-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-methyl-1,3-dioxoisoindoline-5-carboxamide
2-Methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid benzothiazol-2-ylamide
832680-09-8 [RN]
N-(1,3-benzothiazol-2-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
N-(1,3-benzothiazol-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
N-1,3-benzothiazol-2-yl-2-methyl-1,3-dioxo-5-isoindolinecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01066859 [DBID]

    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: 1.776
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.90
    ACD/KOC (pH 5.5): 538.20
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 40.08
    ACD/KOC (pH 7.4): 469.89
    Polar Surface Area: 108 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 83.6±3.0 dyne/cm
    Molar Volume: 218.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  15.31
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -16.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7971
   Biowin2 (Non-Linear Model)     :   0.7129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1069
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4794
 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):  6.12E-010 Pa (4.59E-012 mm Hg)
  Log Koa (Koawin est  ): 19.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+003 
       Octanol/air (Koa) model:  2.35E+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 =  60.8163 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 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    :  1.722E+004
      Log Koc:  4.236 

 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 = 1.719 (BCF = 52.39)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+015  hours   (1.269E+014 days)
    Half-Life from Model Lake : 3.323E+016  hours   (1.385E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.04e-006       4.22         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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