ChemSpider 2D Image | 8-Benzyl-6-[4-(4-methoxybenzoyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C30H32N4O3

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

  • Molecular FormulaC30H32N4O3
  • Average mass496.600 Da
  • Monoisotopic mass496.247437 Da
  • ChemSpider ID3749549

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-[4-(4-methoxybenzoyl)-1-piperazinyl]-3,3-dimethyl-8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-6-[4-(4-methoxybenzoyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Benzyl-6-[4-(4-methoxybenzoyl)-1-piperazinyl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Benzyl-6-[4-(4-méthoxybenzoyl)-1-pipérazinyl]-3,3-diméthyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-Benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
374605-83-1 [RN]
8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
8-benzyl-6-{4-[(4-methoxyphenyl)carbonyl]piperazin-1-yl}-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 716.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 387.1±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 141.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2464.71
    ACD/KOC (pH 5.5): 9318.51
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2466.19
    ACD/KOC (pH 7.4): 9324.10
    Polar Surface Area: 79 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 389.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 4.37E-012 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):  0.02838
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -18.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.3729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7465  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4340
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1894
 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):  5.83E-010 Pa (4.37E-012 mm Hg)
  Log Koa (Koawin est  ): 23.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+003 
       Octanol/air (Koa) model:  8.3E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8569 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+005
      Log Koc:  5.027 

 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 = 3.050 (BCF = 1121)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+017  hours   (1.014E+016 days)
    Half-Life from Model Lake : 2.655E+018  hours   (1.106E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       3.26e-009       2.16         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

    Click to predict properties on the Chemicalize site


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