ChemSpider 2D Image | 8-Isobutyl-3,3-dimethyl-6-(4-propionyl-1-piperazinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C22H32N4O2

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

  • Molecular FormulaC22H32N4O2
  • Average mass384.515 Da
  • Monoisotopic mass384.252533 Da
  • ChemSpider ID2898655

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-(2-methylpropyl)-6-[4-(1-oxopropyl)-1-piperazinyl]- [ACD/Index Name]
8-Isobutyl-3,3-dimethyl-6-(4-propionyl-1-piperazinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Isobutyl-3,3-dimethyl-6-(4-propionyl-1-piperazinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Isobutyl-3,3-diméthyl-6-(4-propionyl-1-pipérazinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-Isobutyl-3,3-dimethyl-6-(4-propionylpiperazin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-(4-propanoylpiperazin-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-(4-propanoylpiperazin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-(4-propanoylpiperazinyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
300703-52-0 [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: 586.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 262.17
    ACD/KOC (pH 5.5): 1871.79
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.35
    ACD/KOC (pH 7.4): 1880.27
    Polar Surface Area: 69 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 331.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  1.279
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1715.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.279E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -15.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2999
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3702
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0257
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 18.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.96E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7458 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3965
      Log Koc:  3.598 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.523E+013  hours   (2.718E+012 days)
    Half-Life from Model Lake : 7.116E+014  hours   (2.965E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.98e-009       2.63         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

    Click to predict properties on the Chemicalize site


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