ChemSpider 2D Image | 8-Isobutyl-3,3-dimethyl-6-[4-(4-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C26H31N5O4

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

  • Molecular FormulaC26H31N5O4
  • Average mass477.555 Da
  • Monoisotopic mass477.237610 Da
  • ChemSpider ID3561714

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-(4-nitrobenzoyl)-1-piperazinyl]- [ACD/Index Name]
8-Isobutyl-3,3-dimethyl-6-[4-(4-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
8-Isobutyl-3,3-dimethyl-6-[4-(4-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
8-Isobutyl-3,3-diméthyl-6-[4-(4-nitrobenzoyl)-1-pipérazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
8-Isobutyl-3,3-dimethyl-6-[4-(4-nitrobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-[4-(4-nitrobenzoyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-{4-[(4-nitrophenyl)carbonyl]piperazin-1-yl}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-8-(2-methylpropyl)-6-{4-[(4-nitrophenyl)carbonyl]piperazinyl}-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
304870-83-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 375.1±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 130.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1245.71
    ACD/KOC (pH 5.5): 5711.55
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1251.14
    ACD/KOC (pH 7.4): 5736.46
    Polar Surface Area: 115 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 369.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  0.04704
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0495
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5836  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5680
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 22.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  1.15E+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 =  96.6702 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 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    :  2.255E+004
      Log Koc:  4.353 

 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 = 2.610 (BCF = 407.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+017  hours   (5.126E+015 days)
    Half-Life from Model Lake : 1.342E+018  hours   (5.592E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.48e-009       2.65         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement