ChemSpider 2D Image | 1-(Mesitylmethyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C17H20N2O

1-(Mesitylmethyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID2044617

More details:






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

1-(Mesitylmethyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
1-(Mesitylmethyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-(Mésitylméthyl)-2-méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1,4,5,6-Tetrahydro-2-methyl-6-oxo-1-[(2,4,6-trimethylphenyl)methyl]-3-pyridinecarbonitrile
338748-73-5 [RN]
3-Pyridinecarbonitrile, 1,4,5,6-tetrahydro-2-methyl-6-oxo-1-[(2,4,6-trimethylphenyl)methyl]- [ACD/Index Name]
2-Methyl-6-oxo-1-(2,4,6-trimethylbenzyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-methyl-6-oxo-1-[(2,4,6-trimethylphenyl)methyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile
6-methyl-2-oxo-1-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydropyridine-5-carbonitrile
mesitylmethylmethyloxotetrahydropyridinecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000326234 [DBID]
SMR000170391 [DBID]
ZINC00169175 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 704.86
ACD/KOC (pH 5.5): 3804.28
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 704.86
ACD/KOC (pH 7.4): 3804.28
Polar Surface Area: 44 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 240.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.56E-007 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):  20.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -8.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3009
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3649
 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):  0.000114 Pa (8.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7025 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7214
      Log Koc:  3.858 

 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 = 1.722 (BCF = 52.68)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.883E+007  hours   (1.618E+006 days)
    Half-Life from Model Lake : 4.236E+008  hours   (1.765E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.000279        3.2          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.356           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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