ChemSpider 2D Image | 1-Allyl-5-(4-benzyl-piperazin-1-ylmethyl)-6-hydroxy-4-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile | C22H26N4O2

1-Allyl-5-(4-benzyl-piperazin-1-ylmethyl)-6-hydroxy-4-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID561459

More details:

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

1-Allyl-5-(4-benzyl-piperazin-1-ylmethyl)-6-hydroxy-4-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
1-Allyl-5-[(4-benzyl-1-piperazinyl)methyl]-6-hydroxy-4-methyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
1-Allyl-5-[(4-benzyl-1-piperazinyl)methyl]-6-hydroxy-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-Allyl-5-[(4-benzyl-1-pipérazinyl)méthyl]-6-hydroxy-4-méthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-2-oxo-5-[[4-(phenylmethyl)-1-piperazinyl]methyl]-1-(2-propen-1-yl)- [ACD/Index Name]
5-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carbonitrile
5-[(4-BENZYLPIPERAZIN-1-YL)METHYL]-6-HYDROXY-4-METHYL-2-OXO-1-(PROP-2-EN-1-YL)PYRIDINE-3-CARBONITRILE
6-hydroxy-4-methyl-2-oxo-5-{[4-benzylpiperazinyl]methyl}-1-prop-2-enylhydropyridine-3-carbonitrile

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

A3539/0149981 [DBID]
BAS 03812716 [DBID]
MLS000035427 [DBID]
SMR000012587 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.3±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 302.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  63.5
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32145 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -18.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8986  (months      )
   Biowin4 (Primary Survey Model) :   3.0003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7433
 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):  5.96E-011 Pa (4.47E-013 mm Hg)
  Log Koa (Koawin est  ): 20.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+004 
       Octanol/air (Koa) model:  3.28E+007 
   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 = 254.1190 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.359000 E-17 cm3/molecule-sec
      Half-Life =     0.263 Days (at 7E11 mol/cm3)
      Half-Life =      6.310 Hrs
   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    :  3649
      Log Koc:  3.562 

 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 = 0.698 (BCF = 4.993)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.413E+016  hours   (3.922E+015 days)
    Half-Life from Model Lake : 1.027E+018  hours   (4.279E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.23e-007       0.871        1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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