ChemSpider 2D Image | 2,7,7-Trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C18H19N3O

2,7,7-Trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID2046815

More details:






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

2,7,7-Trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-(3-pyridinyl)- [ACD/Index Name]
MFCD00785459 [MDL number]
2,7,7-trimethyl-5-oxo-4-(3-pyridyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
2,7,7-trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2,7,7-Trimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
306286-94-2 [RN]

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

BAS 00633854 [DBID]
MLS000108049 [DBID]
SMR000104012 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 481.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 46.37
    ACD/KOC (pH 5.5): 525.47
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.75
    ACD/KOC (pH 7.4): 586.48
    Polar Surface Area: 66 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 243.7±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) =  1.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.32E-009  (Modified Grain method)
        Subcooled liquid VP: 4.02E-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):  3.505e+004
           log Kow used: 1.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  41821 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.062E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7917
       Biowin2 (Non-Linear Model)     :   0.7957
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9693  (months      )
       Biowin4 (Primary Survey Model) :   3.1396  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1600
       Biowin6 (MITI Non-Linear Model):   0.0189
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0135
     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):  5.36E-005 Pa (4.02E-007 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.056 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.669 
           Mackay model           :  0.817 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 138.2588 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.928 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.763437 E-17 cm3/molecule-sec
          Half-Life =     0.148 Days (at 7E11 mol/cm3)
          Half-Life =      3.543 Hrs
       Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8893
          Log Koc:  3.949 
    
     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 = 0.766 (BCF = 5.836)
           log Kow used: 1.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.06E-014 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 1.244E+010  hours   (5.183E+008 days)
        Half-Life from Model Lake : 1.357E+011  hours   (5.654E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.16  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.07  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       2.33e-006       1.22         1000       
       Water     25.4            1.44e+003    1000       
       Soil      74.5            2.88e+003    1000       
       Sediment  0.0896          1.3e+004     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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