ChemSpider 2D Image | 5-Cyano-8-isobutyl-3,3-dimethyl-6-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium | C19H28N3O2

5-Cyano-8-isobutyl-3,3-dimethyl-6-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium

  • Molecular FormulaC19H28N3O2
  • Average mass330.444 Da
  • Monoisotopic mass330.217590 Da
  • ChemSpider ID5534740

  • Charge - Charge

More details:

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

1H-Pyrano[3,4-c]pyridinium, 5-cyano-3,4-dihydro-3,3-dimethyl-8-(2-methylpropyl)-6-(4-morpholinyl)- [ACD/Index Name]
5-Cyan-8-isobutyl-3,3-dimethyl-6-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [German] [ACD/IUPAC Name]
5-Cyano-8-isobutyl-3,3-dimethyl-6-(4-morpholinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [ACD/IUPAC Name]
5-Cyano-8-isobutyl-3,3-diméthyl-6-(4-morpholinyl)-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

ZINC04340192 [DBID]

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

Density:
Boiling Point: 505.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.11
ACD/KOC (pH 5.5): 1480.82
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.30
ACD/KOC (pH 7.4): 1490.11
Polar Surface Area: 60 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  2.448
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3787.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.180E-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:  -11.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2314
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6905  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3813
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6615
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5455 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.4
      Log Koc:  2.414 

 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 = 2.241 (BCF = 174.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.013E+009  hours   (2.089E+008 days)
    Half-Life from Model Lake : 5.468E+010  hours   (2.279E+009 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       6.36e-007       2.04         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

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