ChemSpider 2D Image | 3-(4-Methyl-1,3-thiazol-2-yl)-2-oxo-8-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]oct-6-yl)methyl]-2H-chromen-7-olate | C24H28N2O3S

3-(4-Methyl-1,3-thiazol-2-yl)-2-oxo-8-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]oct-6-yl)methyl]-2H-chromen-7-olate

  • Molecular FormulaC24H28N2O3S
  • Average mass424.556 Da
  • Monoisotopic mass424.182068 Da
  • ChemSpider ID4056548

More details:

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

3-(4-Methyl-1,3-thiazol-2-yl)-2-oxo-8-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]oct-6-yl)methyl]-2H-chromen-7-olat [German] [ACD/IUPAC Name]
3-(4-Methyl-1,3-thiazol-2-yl)-2-oxo-8-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]oct-6-yl)methyl]-2H-chromen-7-olate [ACD/IUPAC Name]
3-(4-Méthyl-1,3-thiazol-2-yl)-2-oxo-8-[(1,3,3-triméthyl-6-azoniabicyclo[3.2.1]oct-6-yl)méthyl]-2H-chromén-7-olate [French] [ACD/IUPAC Name]
6-Azoniabicyclo[3.2.1]octane, 6-[[7-hydroxy-3-(4-methyl-2-thiazolyl)-2-oxo-2H-1-benzopyran-8-yl]methyl]-1,3,3-trimethyl-, inner salt [ACD/Index Name]
3-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate
362004-93-1 [RN]
7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-2H-chromen-2-one
7-HYDROXY-3-(4-METHYL-1,3-THIAZOL-2-YL)-8-[(3,3,5-TRIMETHYL-7-AZABICYCLO[3.2.1]OCTAN-7-YL)METHYL]CHROMEN-2-ONE

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

    Density:
    Boiling Point: 596.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 314.7±32.9 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 11.30
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 11.63
    ACD/KOC (pH 7.4): 45.54
    Polar Surface Area: 95 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  3.247
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -14.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3170
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0729
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  3.33E+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 = 116.7222 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.829E+006
      Log Koc:  6.452 

 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 = 3.276 (BCF = 1888)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.622E+013  hours   (1.926E+012 days)
    Half-Life from Model Lake : 5.042E+014  hours   (2.101E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       1.34e-006       0.729        1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.91e+003 hr

    Click to predict properties on the Chemicalize site


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