ChemSpider 2D Image | 1,8,8-Trimethyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione | C17H22N2O2S

1,8,8-Trimethyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione

  • Molecular FormulaC17H22N2O2S
  • Average mass318.434 Da
  • Monoisotopic mass318.140198 Da
  • ChemSpider ID2153430

More details:

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

1,8,8-Trimethyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octan-2,4-dion [German] [ACD/IUPAC Name]
1,8,8-Trimethyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione [ACD/IUPAC Name]
1,8,8-Triméthyl-3-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione [French] [ACD/IUPAC Name]
3-Azabicyclo[3.2.1]octane-2,4-dione, 1,8,8-trimethyl-3-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
1,8,8-trimethyl-3-(4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
1,8,8-Trimethyl-3-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-3-aza-bicyclo[3.2.1]octane-2,4-dione
327072-55-9 [RN]
5,8,8-trimethyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
AC1MEI6V
AGN-PC-036OE3
More...

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

A2066/0086886 [DBID]
AG-205/37267018 [DBID]
EU-0018666 [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: 449.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.4±29.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.09
    ACD/KOC (pH 5.5): 2108.20
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.32
    ACD/KOC (pH 7.4): 2109.81
    Polar Surface Area: 79 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 253.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  8.254
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3374
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9215  (months      )
   Biowin4 (Primary Survey Model) :   2.9444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1188
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7553
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5324 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5403
      Log Koc:  3.733 

 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 = 2.063 (BCF = 115.5)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.928E+006  hours   (2.053E+005 days)
    Half-Life from Model Lake : 5.376E+007  hours   (2.24E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0423          17.7         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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