ChemSpider 2D Image | 8-Ethyl-6-[4-(N-isopropylglycyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C22H33N5O2

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

  • Molecular FormulaC22H33N5O2
  • Average mass399.530 Da
  • Monoisotopic mass399.263428 Da
  • ChemSpider ID6376327

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-[4-[2-[(1-methylethyl)amino]acetyl]-1-piperazinyl]- [ACD/Index Name]
8-Ethyl-6-[4-(N-isopropylglycyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Ethyl-6-[4-(N-isopropylglycyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Éthyl-6-[4-(N-isopropylglycyl)-1-pipérazinyl]-3,3-diméthyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-Ethyl-6-[4-(N-isopropylglycyl)piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
8-ethyl-3,3-dimethyl-6-[4-[2-(propan-2-ylamino)acetyl]piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
8-ethyl-3,3-dimethyl-6-{4-[N-(propan-2-yl)glycyl]piperazin-1-yl}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
8-Ethyl-6-[4-(2-isopropylamino-acetyl)-piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
903869-26-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.5±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 18.19
    Polar Surface Area: 81 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 339.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-009 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):  8.92
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4361e+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 :   5.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -17.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.1112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3646  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3815
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8485
 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):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 20.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  4.59E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.6378 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4128
      Log Koc:  3.616 

 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 = 1.350 (BCF = 22.38)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+016  hours   (8.154E+014 days)
    Half-Life from Model Lake : 2.135E+017  hours   (8.895E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.69e-011       1.41         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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