ChemSpider 2D Image | 8-Isopropyl-3,3-dimethyl-6-{[2-(4-morpholinyl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C20H30N4O2

8-Isopropyl-3,3-dimethyl-6-{[2-(4-morpholinyl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID572505

More details:






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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-3,3-dimethyl-8-(1-methylethyl)-6-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
8-Isopropyl-3,3-dimethyl-6-{[2-(4-morpholinyl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Isopropyl-3,3-dimethyl-6-{[2-(4-morpholinyl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Isopropyl-3,3-diméthyl-6-{[2-(4-morpholinyl)éthyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-Isopropyl-3,3-dimethyl-6-{[2-(morpholin-4-yl)ethyl]amino}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-6-(2-morpholin-4-ylethylamino)-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-6-{[2-(morpholin-4-yl)ethyl]amino}-8-(propan-2-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
371959-97-6 [RN]
8-Isopropyl-3,3-dimethyl-6-(2-morpholin-4-yl-ethylamino)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
AC1LCYTI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000030458 [DBID]
SMR000039387 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 7.08
ACD/KOC (pH 5.5): 66.00
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 87.75
ACD/KOC (pH 7.4): 818.54
Polar Surface Area: 70 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 309.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-007 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):  78.95
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1025e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4790
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4299
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6811
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 18.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6455 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498
      Log Koc:  2.697 

 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 = 1.632 (BCF = 42.85)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+014  hours   (8.986E+012 days)
    Half-Life from Model Lake : 2.353E+015  hours   (9.803E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6.75e-011       1.39         1000       
   Water     6.65            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.202           3.89e+004    0          
     Persistence Time: 6.58e+003 hr




                    

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