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ChemSpider 2D Image | N-(6-tert-Butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-methylbenzamide | C19H24N2OS

N-(6-tert-Butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-methylbenzamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID20318399

More details:

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

4-Methyl-N-[6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-[6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide [ACD/IUPAC Name]
4-Méthyl-N-[6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-benzothiazolyl]-4-methyl- [ACD/Index Name]
N-(6-tert-Butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-methylbenzamide
898475-60-0 [RN]
AGN-PC-019NKK
AKOS001529760
AKOS016325131
AS-871/42173746
More...

    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: 1.609
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15067.44
    ACD/KOC (pH 5.5): 33835.84
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 8057.41
    ACD/KOC (pH 7.4): 18093.94
    Polar Surface Area: 70 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 280.4±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 6.37E-008 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):  0.01459
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -9.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7814
   Biowin2 (Non-Linear Model)     :   0.7396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.2202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0745
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3824
 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):  8.49E-006 Pa (6.37E-008 mm Hg)
  Log Koa (Koawin est  ): 16.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9988 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.527E+004
      Log Koc:  4.403 

 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 = 4.491 (BCF = 3.097e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+008  hours   (1.568E+007 days)
    Half-Life from Model Lake : 4.105E+009  hours   (1.71E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.000127        18.3         1000       
   Water     1.41            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 6e+003 hr

    Click to predict properties on the Chemicalize site


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