ChemSpider 2D Image | N-[5-(2-Benzothiazolyl)-2-methylphenyl]-3,5-dimethoxybenzamide | C23H20N2O3S

N-[5-(2-Benzothiazolyl)-2-methylphenyl]-3,5-dimethoxybenzamide

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID870428

More details:

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

317323-82-3 [RN]
Benzamide, N-[5-(2-benzothiazolyl)-2-methylphenyl]-3,5-dimethoxy- [ACD/Index Name]
N-[5-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[5-(1,3-Benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-[5-(1,3-Benzothiazol-2-yl)-2-méthylphényl]-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-[5-(2-Benzothiazolyl)-2-methylphenyl]-3,5-dimethoxybenzamide
N-(5-Benzothiazol-2-yl-2-methyl-phenyl)-3,5-dimethoxy-benzamide
NKPZLWAUKKFCBN-UHFFFAOYSA-N

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

AN-023/13177105 [DBID]
EU-0038235 [DBID]
ZINC00666519 [DBID]

    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: 1.673
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2074.75
    ACD/KOC (pH 5.5): 8239.09
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2074.78
    ACD/KOC (pH 7.4): 8239.18
    Polar Surface Area: 89 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 314.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-014  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.2351
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -14.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0836
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0600  (months      )
   Biowin4 (Primary Survey Model) :   3.5553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1503
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8610
 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):  3.39E-009 Pa (2.54E-011 mm Hg)
  Log Koa (Koawin est  ): 19.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  886 
       Octanol/air (Koa) model:  1.47E+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 = 140.3614 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 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    :  6.917E+004
      Log Koc:  4.840 

 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 = 2.985 (BCF = 965.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.673E+013  hours   (1.947E+012 days)
    Half-Life from Model Lake : 5.097E+014  hours   (2.124E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       6.8e-006        1.83         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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