ChemSpider 2D Image | N-(4,7-Dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide | C22H26N2O4S

N-(4,7-Dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide

  • Molecular FormulaC22H26N2O4S
  • Average mass414.518 Da
  • Monoisotopic mass414.161316 Da
  • ChemSpider ID2252987

More details:

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

Benzamide, N-(4,7-dimethyl-2-benzothiazolyl)-3,4,5-triethoxy- [ACD/Index Name]
N-(4,7-Dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-(4,7-Dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-(4,7-Diméthyl-1,3-benzothiazol-2-yl)-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
835890-68-1 [RN]
N-(4,7-dimethylbenzo[d]thiazol-2-yl)-3,4,5-triethoxybenzamide
N-(4,7-Dimethyl-benzothiazol-2-yl)-3,4,5-triethoxy-benzamide

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

ZINC04331444 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2753.69
    ACD/KOC (pH 5.5): 10086.97
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2629.68
    ACD/KOC (pH 7.4): 9632.70
    Polar Surface Area: 98 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 339.2±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  0.03341
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -14.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2654
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9049  (months      )
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4565
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4838
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 20.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  6.01E+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 = 146.1474 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  3.707E+005
      Log Koc:  5.569 

 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 = 3.693 (BCF = 4928)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+013  hours   (9.934E+011 days)
    Half-Life from Model Lake : 2.601E+014  hours   (1.084E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       1.62e-006       1.76         1000       
   Water     3.28            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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