ChemSpider 2D Image | Ethyl 6-(4-chlorophenyl)-2-methylnicotinate | C15H14ClNO2

Ethyl 6-(4-chlorophenyl)-2-methylnicotinate

  • Molecular FormulaC15H14ClNO2
  • Average mass275.730 Da
  • Monoisotopic mass275.071320 Da
  • ChemSpider ID788215

More details:

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

108715-11-3 [RN]
3-Pyridinecarboxylic acid, 6-(4-chlorophenyl)-2-methyl-, ethyl ester [ACD/Index Name]
6-(4-Chlorophényl)-2-méthylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-(4-chlorophenyl)-2-methylnicotinate [ACD/IUPAC Name]
ETHYL 6-(4-CHLOROPHENYL)-2-METHYLPYRIDINE-3-CARBOXYLATE
Ethyl-6-(4-chlorphenyl)-2-methylnicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylicacid, 6-(4-chlorophenyl)-2-methyl-, ethyl ester
AC1LIAK2
ACMC-20mbqj
AGN-PC-0JXTLX
More...

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

AI-031/40954995 [DBID]
ZINC00480004 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 366.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.7±27.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1063.76
    ACD/KOC (pH 5.5): 5101.59
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1068.10
    ACD/KOC (pH 7.4): 5122.39
    Polar Surface Area: 39 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 230.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  5.485
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-009  atm-m3/mole
   Group Method:   2.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5081
   Biowin2 (Non-Linear Model)     :   0.5240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1864 E-12 cm3/molecule-sec
      Half-Life =     3.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.446E+004
      Log Koc:  4.160 

 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 = 2.447 (BCF = 279.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.798E+005  hours   (1.582E+004 days)
    Half-Life from Model Lake : 4.143E+006  hours   (1.726E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0121          80.6         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.15            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement