Found 3425 results

Search term: MF = 'C_{27}H_{31}N_{5}O_{4}'
ChemSpider 2D Image | 3,3-Dimethyl-6-{4-[4-morpholinyl(oxo)acetyl]-1-piperazinyl}-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C27H31N5O4

3,3-Dimethyl-6-{4-[4-morpholinyl(oxo)acetyl]-1-piperazinyl}-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC27H31N5O4
  • Average mass489.566 Da
  • Monoisotopic mass489.237610 Da
  • ChemSpider ID17488364

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-6-[4-[2-(4-morpholinyl)-1,2-dioxoethyl]-1-piperazinyl]-8-phenyl- [ACD/Index Name]
3,3-Diméthyl-6-{4-[2-(4-morpholinyl)-2-oxoacétyl]-1-pipérazinyl}-8-phényl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
3,3-Dimethyl-6-{4-[4-morpholinyl(oxo)acetyl]-1-piperazinyl}-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
3,3-Dimethyl-6-{4-[4-morpholinyl(oxo)acetyl]-1-piperazinyl}-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
3,3-dimethyl-6-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
3,3-Dimethyl-6-[4-(2-morpholin-4-yl-2-oxo-acetyl)-piperazin-1-yl]-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
3,3-dimethyl-6-{4-[morpholin-4-yl(oxo)acetyl]piperazin-1-yl}-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
929849-03-6 [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: 719.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.2±35.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 132.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.60
    ACD/KOC (pH 5.5): 134.30
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.60
    ACD/KOC (pH 7.4): 134.32
    Polar Surface Area: 99 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 70.5±5.0 dyne/cm
    Molar Volume: 363.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-016  (Modified Grain method)
    Subcooled liquid VP: 6.73E-013 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):  7.462
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2872e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.655E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -21.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1861
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1752  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3789
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0895
 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):  8.97E-011 Pa (6.73E-013 mm Hg)
  Log Koa (Koawin est  ): 23.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+004 
       Octanol/air (Koa) model:  3.97E+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 = 139.8489 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  489.1
      Log Koc:  2.689 

 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 = 0.908 (BCF = 8.098)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.965E+019  hours   (2.902E+018 days)
    Half-Life from Model Lake : 7.598E+020  hours   (3.166E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.26e-010       1.84         1000       
   Water     20.9            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 3.26e+003 hr

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