ChemSpider 2D Image | Cycloheptyl 2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C21H27NO3

Cycloheptyl 2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID12557105

More details:

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

2-Méthyl-4-(2-méthylphényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate de cycloheptyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-4-(2-methylphenyl)-6-oxo-, cycloheptyl ester [ACD/Index Name]
Cycloheptyl 2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Cycloheptyl-2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
2-Methyl-6-oxo-4-o-tolyl-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid cycloheptyl ester
847509-07-3 [RN]
cycloheptyl 2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
cycloheptyl 2-methyl-4-(2-methylphenyl)-6-oxo-1,4,5-trihydropyridine-3-carboxylate
cycloheptyl 2-methyl-6-oxo-4-(o-tolyl)-1,4,5,6-tetrahydropyridine-3-carboxylate
cycloheptyl 6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 532.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 97.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2783.66
    ACD/KOC (pH 5.5): 10168.38
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2783.66
    ACD/KOC (pH 7.4): 10168.38
    Polar Surface Area: 55 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 299.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-008 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):  0.3429
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0787
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.1972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2750
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  44.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5994 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.178E+004
      Log Koc:  4.791 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.468E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.169  years  
  Kb Half-Life at pH 7:     401.691  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.185 (BCF = 1530)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.213E+007  hours   (3.005E+006 days)
    Half-Life from Model Lake : 7.868E+008  hours   (3.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00428         2.04         1000       
   Water     8.11            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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