ChemSpider 2D Image | 5-Acetyl-2-(2,4-dichlorophenoxy)-6-methylnicotinonitrile | C15H10Cl2N2O2

5-Acetyl-2-(2,4-dichlorophenoxy)-6-methylnicotinonitrile

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID1213842

More details:

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

3-Pyridinecarbonitrile, 5-acetyl-2-(2,4-dichlorophenoxy)-6-methyl- [ACD/Index Name]
5-Acetyl-2-(2,4-dichlorophenoxy)-6-methylnicotinonitrile [ACD/IUPAC Name]
5-Acétyl-2-(2,4-dichlorophénoxy)-6-méthylnicotinonitrile [French] [ACD/IUPAC Name]
5-Acetyl-2-(2,4-dichlorphenoxy)-6-methylnicotinonitril [German] [ACD/IUPAC Name]
303146-63-6 [RN]
5-acetyl-2-(2,4-dichlorophenoxy)-6-methyl-nicotinonitrile
5-acetyl-2-(2,4-dichlorophenoxy)-6-methylpyridine-3-carbonitrile
MFCD00793196 [MDL number]

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

MLS000326043 [DBID]
SMR000170142 [DBID]
ZINC01382990 [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: 454.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 547.30
    ACD/KOC (pH 5.5): 3174.13
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 547.30
    ACD/KOC (pH 7.4): 3174.13
    Polar Surface Area: 63 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 62.7±5.0 dyne/cm
    Molar Volume: 226.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  11.61
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.737 mg/L

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

 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]:  1.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5756
   Biowin2 (Non-Linear Model)     :   0.4490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1949
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3743
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0081 E-12 cm3/molecule-sec
      Half-Life =    10.610 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1922
      Log Koc:  3.284 

 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 = 0.836 (BCF = 6.847)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.995E+007  hours   (2.915E+006 days)
    Half-Life from Model Lake : 7.631E+008  hours   (3.18E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       5.14e-005       255          1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.74e+003 hr

    Click to predict properties on the Chemicalize site


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