ChemSpider 2D Image | N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylbutoxy)benzamide | C26H26N2O2S

N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylbutoxy)benzamide

  • Molecular FormulaC26H26N2O2S
  • Average mass430.562 Da
  • Monoisotopic mass430.171509 Da
  • ChemSpider ID1450976

More details:

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

Benzamide, N-[4-(6-methyl-2-benzothiazolyl)phenyl]-3-(3-methylbutoxy)- [ACD/Index Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylbutoxy)benzamide [ACD/IUPAC Name]
N-[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]-3-(3-méthylbutoxy)benzamide [French] [ACD/IUPAC Name]
328251-70-3 [RN]

    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: 1.647
    Molar Refractivity: 129.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.60
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41275.21
    ACD/KOC (pH 5.5): 70061.97
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41278.84
    ACD/KOC (pH 7.4): 70068.13
    Polar Surface Area: 79 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 357.1±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-014  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  0.00152
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0605  (months      )
   Biowin4 (Primary Survey Model) :   3.4406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2483
 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):  1.31E-009 Pa (9.79E-012 mm Hg)
  Log Koa (Koawin est  ): 20.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+003 
       Octanol/air (Koa) model:  6.58E+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 =  45.7702 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.804 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    :  9.234E+005
      Log Koc:  5.965 

 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 = 4.592 (BCF = 3.91e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.204E+011  hours   (3.835E+010 days)
    Half-Life from Model Lake : 1.004E+013  hours   (4.183E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00051         5.61         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.13e+003 hr

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