ChemSpider 2D Image | 7,7-Dimethyl-2-(4-methyl-1-piperidinyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile | C17H23N3O

7,7-Dimethyl-2-(4-methyl-1-piperidinyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID699998

More details:

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

5H-Pyrano[4,3-b]pyridine-3-carbonitrile, 7,8-dihydro-7,7-dimethyl-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]
7,7-Dimethyl-2-(4-methyl-1-piperidinyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
7,7-Dimethyl-2-(4-methyl-1-piperidinyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [ACD/IUPAC Name]
7,7-Diméthyl-2-(4-méthyl-1-pipéridinyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
7,7-dimethyl-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
374097-87-7 [RN]
7,7-dimethyl-2-(4-methylpiperidin-1-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

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

BAS 04056914 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.42
    ACD/KOC (pH 5.5): 1711.06
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.88
    ACD/KOC (pH 7.4): 1721.82
    Polar Surface Area: 49 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 248.1±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-007  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  2.889
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0822
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7215  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1251
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0931
 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):  0.00133 Pa (9.98E-006 mm Hg)
  Log Koa (Koawin est  ): 13.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  4.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0753 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4551 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  830.2
      Log Koc:  2.919 

 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 = 2.409 (BCF = 256.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.031E+007  hours   (2.513E+006 days)
    Half-Life from Model Lake : 6.579E+008  hours   (2.741E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       3.03e-005       6.85         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

    Click to predict properties on the Chemicalize site


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