ChemSpider 2D Image | 1-Methyl-3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridinium | C17H24NO

1-Methyl-3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridinium

  • Molecular FormulaC17H24NO
  • Average mass258.378 Da
  • Monoisotopic mass258.185242 Da
  • ChemSpider ID2147136

  • Charge - Charge

More details:

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

1-Methyl-3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridinium [ACD/IUPAC Name]
1-Methyl-3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridinium [German] [ACD/IUPAC Name]
1-Methyl-3-(6,8,9-trimethyl-3-oxa-bicyclo[3.3.1]non-7-en-2-yl)-pyridinium
1-Méthyl-3-(6,8,9-triméthyl-3-oxabicyclo[3.3.1]non-7-én-2-yl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-methyl-3-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)- [ACD/Index Name]

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

BAS 01215125 [DBID]
CBMicro_034830 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.63
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.63
Polar Surface Area: 13 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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  3.297
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2772
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1238
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 9.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4768 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.53E+004
      Log Koc:  4.185 

 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 = 2.734 (BCF = 542.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1491  hours   (62.12 days)
    Half-Life from Model Lake :  1.64E+004  hours   (683.2 days)

 Removal In Wastewater Treatment:
    Total removal:              53.92  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0198          0.485        1000       
   Water     15.5            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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