ChemSpider 2D Image | Ethyl 2-methyl-6-phenylnicotinate | C15H15NO2

Ethyl 2-methyl-6-phenylnicotinate

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID4268601

More details:






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

1702-14-3 [RN]
2-Méthyl-6-phénylnicotinate d'éthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-methyl-6-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-6-phenylnicotinate [ACD/IUPAC Name]
ethyl 2-methyl-6-phenylpyridine-3-carboxylate
Ethyl-2-methyl-6-phenylnicotinat [German] [ACD/IUPAC Name]
2-methyl-6-phenyl-3-pyridinecarboxylic acid ethyl ester
ethyl-2-methyl-6-phenylpyridine-3-carboxylate
Ethyl2-methyl-6-phenylpyridine-3-carboxylate
MFCD01096565 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.2±24.6 °C
Index of Refraction: 1.555
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.75
ACD/KOC (pH 5.5): 1616.97
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.87
ACD/KOC (pH 7.4): 1625.43
Polar Surface Area: 39 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 218.6±3.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-006  (Modified Grain method)
    Subcooled liquid VP: 6.56E-005 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):  30.37
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-009  atm-m3/mole
   Group Method:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.994E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.2980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7738
 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):  0.00875 Pa (6.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7275 E-12 cm3/molecule-sec
      Half-Life =     1.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8931
      Log Koc:  3.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.950 (BCF = 89.21)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.021E+005  hours   (1.259E+004 days)
    Half-Life from Model Lake : 3.296E+006  hours   (1.373E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0222          44.8         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.743           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement