ChemSpider 2D Image | 5-Cyano-8-ethyl-3,3-dimethyl-6-{[(2S)-tetrahydro-2-furanylmethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium | C18H26N3O2

5-Cyano-8-ethyl-3,3-dimethyl-6-{[(2S)-tetrahydro-2-furanylmethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium

  • Molecular FormulaC18H26N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5310890

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrano[3,4-c]pyridinium, 5-cyano-8-ethyl-3,4-dihydro-3,3-dimethyl-6-[[[(2S)-tetrahydro-2-furanyl]methyl]amino]- [ACD/Index Name]
5-Cyan-8-ethyl-3,3-dimethyl-6-{[(2S)-tetrahydro-2-furanylmethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [German] [ACD/IUPAC Name]
5-Cyano-8-ethyl-3,3-dimethyl-6-{[(2S)-tetrahydro-2-furanylmethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [ACD/IUPAC Name]
5-Cyano-8-éthyl-3,3-diméthyl-6-{[(2S)-tétrahydro-2-furanylméthyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [French] [ACD/IUPAC Name]

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

ZINC00203329 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  2.947
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2532
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3200
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4336
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 17.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  3.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8765 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.7
      Log Koc:  2.340 

 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 = 2.243 (BCF = 175.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.999E+011  hours   (3.333E+010 days)
    Half-Life from Model Lake : 8.726E+012  hours   (3.636E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       3.81e-009       4.95         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement