ChemSpider 2D Image | 7,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile | C17H24N4O2

7,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

  • Molecular FormulaC17H24N4O2
  • Average mass316.398 Da
  • Monoisotopic mass316.189911 Da
  • ChemSpider ID572662

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-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
7,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
7,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [ACD/IUPAC Name]
7,7-Diméthyl-2-{[2-(4-morpholinyl)éthyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
7,7-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
372185-52-9 [RN]
7,7-dimethyl-2-(2-morpholin-4-ylethylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
7,7-Dimethyl-2-(2-morpholin-4-yl-ethylamino)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
7,7-dimethyl-2-(2-morpholinoethylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
AC1LCZ66
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0046348 [DBID]
MLS000071287 [DBID]
SMR000039713 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 497.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.45
    ACD/KOC (pH 5.5): 21.25
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.05
    ACD/KOC (pH 7.4): 263.90
    Polar Surface Area: 70 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 261.1±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2471
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.027E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -15.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5136
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5093  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6695  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2876
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5360
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 17.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  8.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3457 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.76
      Log Koc:  1.986 

 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 = 0.511 (BCF = 3.242)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+014  hours   (1.644E+013 days)
    Half-Life from Model Lake : 4.304E+015  hours   (1.793E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.39e-011       1.49         1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.16e+003 hr

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