ChemSpider 2D Image | 8-Ethyl-3,3-dimethyl-6-(1-piperidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C18H25N3O

8-Ethyl-3,3-dimethyl-6-(1-piperidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC18H25N3O
  • Average mass299.411 Da
  • Monoisotopic mass299.199768 Da
  • ChemSpider ID719157

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 8-ethyl-3,4-dihydro-3,3-dimethyl-6-(1-piperidinyl)- [ACD/Index Name]
8-Ethyl-3,3-dimethyl-6-(1-piperidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Ethyl-3,3-dimethyl-6-(1-piperidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Éthyl-3,3-diméthyl-6-(1-pipéridinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-ethyl-3,3-dimethyl-6-(piperidin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
300730-61-4 [RN]
8-ethyl-3,3-dimethyl-6-piperidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
8-Ethyl-3,3-dimethyl-6-piperidin-1-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
8-ethyl-3,3-dimethyl-6-piperidyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

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

A0694/0032377 [DBID]
AG-205/34701013 [DBID]
BAS 00338384 [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: 476.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 757.02
    ACD/KOC (pH 5.5): 3943.00
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 798.30
    ACD/KOC (pH 7.4): 4158.01
    Polar Surface Area: 49 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 263.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.7068
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1302
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7436  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2234
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2789
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5654 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1672
      Log Koc:  3.223 

 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 = 2.887 (BCF = 770.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.597E+007  hours   (2.332E+006 days)
    Half-Life from Model Lake : 6.106E+008  hours   (2.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       3.49e-005       3.49         1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.58            3.89e+004    0          
     Persistence Time: 8.79e+003 hr

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