ChemSpider 2D Image | 8-Ethyl-3,3-dimethyl-6-(1-pyrrolidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C17H23N3O

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

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID657898

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-pyrrolidinyl)- [ACD/Index Name]
8-Ethyl-3,3-dimethyl-6-(1-pyrrolidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Ethyl-3,3-dimethyl-6-(1-pyrrolidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Éthyl-3,3-diméthyl-6-(1-pyrrolidinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-ethyl-3,3-dimethyl-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
371957-74-3 [RN]
8-ethyl-3,3-dimethyl-6-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
AC1LFE9Z
AGN-PC-0JVWU8
AKOS001678895
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.5±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 215.64
    ACD/KOC (pH 5.5): 1607.54
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.10
    ACD/KOC (pH 7.4): 1685.54
    Polar Surface Area: 49 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 247.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  2.239
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1233.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.266E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1369
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1589
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  6.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4425 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.4
      Log Koc:  2.957 

 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 = 2.509 (BCF = 322.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.22E+007  hours   (3.008E+006 days)
    Half-Life from Model Lake : 7.876E+008  hours   (3.282E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       2.53e-005       4.05         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.25e+003 hr

    Click to predict properties on the Chemicalize site


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