ChemSpider 2D Image | N-[4-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide | C22H16N2O3S

N-[4-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC22H16N2O3S
  • Average mass388.439 Da
  • Monoisotopic mass388.088165 Da
  • ChemSpider ID1653154

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

1,3-Benzodioxole-5-carboxamide, N-[4-(2-benzothiazolyl)-2-methylphenyl]- [ACD/Index Name]
N-[4-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[4-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[4-(1,3-Benzothiazol-2-yl)-2-méthylphényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
708244-41-1 [RN]
AC1M3GG8
AGN-PC-0KDGLT
AKOS000435411
AP-970/42736958
Benzo[1,3]dioxole-5-carboxylic acid (4-benzothiazol-2-yl-2-methyl-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02858996 [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: 1.728
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 610.07
    ACD/KOC (pH 5.5): 3430.66
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 610.08
    ACD/KOC (pH 7.4): 3430.68
    Polar Surface Area: 89 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 277.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  11.64
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1327
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1944  (months      )
   Biowin4 (Primary Survey Model) :   3.4047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1766
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6267
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  2.28E+004 
   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 = 234.2012 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  3614
      Log Koc:  3.558 

 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 = 1.546 (BCF = 35.18)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.269E+012  hours   (2.195E+011 days)
    Half-Life from Model Lake : 5.748E+013  hours   (2.395E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.25e-005       0.908        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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