ChemSpider 2D Image | 6-(2,4-Dichlorophenyl)-2-ethoxynicotinonitrile | C14H10Cl2N2O

6-(2,4-Dichlorophenyl)-2-ethoxynicotinonitrile

  • Molecular FormulaC14H10Cl2N2O
  • Average mass293.148 Da
  • Monoisotopic mass292.017029 Da
  • ChemSpider ID2976484

More details:

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

3-Pyridinecarbonitrile, 6-(2,4-dichlorophenyl)-2-ethoxy- [ACD/Index Name]
6-(2,4-Dichlorophenyl)-2-ethoxynicotinonitrile [ACD/IUPAC Name]
6-(2,4-Dichlorophényl)-2-éthoxynicotinonitrile [French] [ACD/IUPAC Name]
6-(2,4-Dichlorphenyl)-2-ethoxynicotinonitril [German] [ACD/IUPAC Name]
439112-18-2 [RN]
6-(2,4-dichlorophenyl)-2-ethoxypyridine-3-carbonitrile
MFCD03012630 [MDL number]

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

MLS000546928 [DBID]
SMR000180126 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 405.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 198.9±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 74.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1088.39
    ACD/KOC (pH 5.5): 5191.93
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1088.39
    ACD/KOC (pH 7.4): 5191.94
    Polar Surface Area: 46 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 213.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 4.85E-006 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):  1.201
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.488E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5275
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7835  (months      )
   Biowin4 (Primary Survey Model) :   3.0873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3199
 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):  0.000647 Pa (4.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  0.0785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4376 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 2.712 (BCF = 515.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.866E+005  hours   (2.028E+004 days)
    Half-Life from Model Lake : 5.309E+006  hours   (2.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0108          34.5         1000       
   Water     7.9             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.62            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement