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

    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
    
    
    
    
                        

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