ChemSpider 2D Image | pyridine-3-carbonitrile, 2-hydroxy-4-methyl-6-oxo-1-phenethyl-1,6-dihydro- | C15H14N2O2

pyridine-3-carbonitrile, 2-hydroxy-4-methyl-6-oxo-1-phenethyl-1,6-dihydro-

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID100039

More details:






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

2-Hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)-1,6-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-Hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)-1,6-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-Hydroxy-4-méthyl-6-oxo-1-(2-phényléthyl)-1,6-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,6-dihydro-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)- [ACD/Index Name]
pyridine-3-carbonitrile, 2-hydroxy-4-methyl-6-oxo-1-phenethyl-1,6-dihydro-
2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)-1,6-dihydropyridine-3-carbonitrile
2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)hydropyridine-3-carbonitrile
2-HYDROXY-4-METHYL-6-OXO-1-(2-PHENYLETHYL)PYRIDINE-3-CARBONITRILE
2-Hydroxy-4-methyl-6-oxo-1-phenethyl-1,6-dihydro-pyridine-3-carbonitrile
3-PYRIDINECARBONITRILE,1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXO-1-(2-PHENYLETHYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3600/0152525 [DBID]
BAS 03294131 [DBID]
ChemDiv3_014790 [DBID]
MLS000035110 [DBID]
MLS000063352 [DBID]
SDCCGMLS-0064441.P001 [DBID]
SMR000012165 [DBID]
ZINC00070541 [DBID]
ZINC00617933 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 428.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 212.9±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 200.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  2098
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1287.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4851
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.1496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1069
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5561 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.18
      Log Koc:  1.960 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+010  hours   (7.204E+008 days)
    Half-Life from Model Lake : 1.886E+011  hours   (7.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000528        6.75         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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