ChemSpider 2D Image | 3,3,8-Trimethyl-6-[4-(3-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C23H25N5O4

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

  • Molecular FormulaC23H25N5O4
  • Average mass435.476 Da
  • Monoisotopic mass435.190643 Da
  • ChemSpider ID1178324

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-3,3,8-trimethyl-6-[4-(3-nitrobenzoyl)-1-piperazinyl]- [ACD/Index Name]
3,3,8-Trimethyl-6-[4-(3-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
3,3,8-Trimethyl-6-[4-(3-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
3,3,8-Triméthyl-6-[4-(3-nitrobenzoyl)-1-pipérazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
3,3,8-Trimethyl-6-[4-(3-nitrobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
134538-24-2 [RN]
3,3,8-trimethyl-6-[4-(3-nitrobenzoyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
3,3,8-trimethyl-6-{4-[(3-nitrophenyl)carbonyl]piperazin-1-yl}-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: 1.4±0.1 g/cm3
    Boiling Point: 686.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.2±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 116.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.72
    ACD/KOC (pH 5.5): 1198.73
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.50
    ACD/KOC (pH 7.4): 1205.33
    Polar Surface Area: 115 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 70.8±5.0 dyne/cm
    Molar Volume: 320.2±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  1.362
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -18.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0294
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0912  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6443  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4929
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 21.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.08E+009 
   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 =  94.8728 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 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    :  4093
      Log Koc:  3.612 

 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 = 1.532 (BCF = 34.03)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+017  hours   (1.149E+016 days)
    Half-Life from Model Lake : 3.009E+018  hours   (1.254E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.49e-010       2.7          1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr

    Click to predict properties on the Chemicalize site


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