ChemSpider 2D Image | Ethyl 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenylnicotinate | C22H17ClN2O3

Ethyl 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenylnicotinate

  • Molecular FormulaC22H17ClN2O3
  • Average mass392.835 Da
  • Monoisotopic mass392.092773 Da
  • ChemSpider ID2049663

More details:

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

3-Pyridinecarboxylic acid, 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenyl-, ethyl ester [ACD/Index Name]
6-(4-Chloro-2-méthylphénoxy)-5-cyano-2-phénylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenylnicotinate [ACD/IUPAC Name]
Ethyl-6-(4-chlor-2-methylphenoxy)-5-cyan-2-phenylnicotinat [German] [ACD/IUPAC Name]
306980-21-2 [RN]
ethyl 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenylpyridine-3-carboxylate
ETHYL-6-(4-CHLORO-2-METHYLPHENOXY)-5-CYANO-2-PHENYLNICOTINATE
MFCD00793640 [MDL number]

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

Bionet1_002352 [DBID]
ZINC03104592 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 105.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5622.12
    ACD/KOC (pH 5.5): 16817.87
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5622.12
    ACD/KOC (pH 7.4): 16817.87
    Polar Surface Area: 72 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 296.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-011  (Modified Grain method)
    Subcooled liquid VP: 6.58E-009 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):  0.1328
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0194
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8571  (months      )
   Biowin4 (Primary Survey Model) :   3.2741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0971 E-12 cm3/molecule-sec
      Half-Life =     1.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+005
      Log Koc:  5.142 

 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 = 3.035 (BCF = 1083)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+008  hours   (6.623E+006 days)
    Half-Life from Model Lake : 1.734E+009  hours   (7.226E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0058          36.2         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement