ChemSpider 2D Image | 2-[(2,4-Dichlorophenoxy)methyl]-5-(3,5-dimethyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile | C18H19Cl2N3O2

2-[(2,4-Dichlorophenoxy)methyl]-5-(3,5-dimethyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC18H19Cl2N3O2
  • Average mass380.268 Da
  • Monoisotopic mass379.085419 Da
  • ChemSpider ID2236134

More details:

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

2-[(2,4-Dichlorophenoxy)methyl]-5-(3,5-dimethyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(2,4-Dichlorophénoxy)méthyl]-5-(3,5-diméthyl-1-pipéridinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(2,4-Dichlorphenoxy)methyl]-5-(3,5-dimethyl-1-piperidinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(2,4-dichlorophenoxy)methyl]-5-(3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
2-(2,4-Dichloro-phenoxymethyl)-5-(3,5-dimethyl-piperidin-1-yl)-oxazole-4-carbonitrile
2-[(2,4-dichlorophenoxy)methyl]-5-(3,5-dimethylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
825600-60-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 96.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 706.56
    ACD/KOC (pH 5.5): 3810.86
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 706.57
    ACD/KOC (pH 7.4): 3810.88
    Polar Surface Area: 62 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 282.2±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.72E-007 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):  0.07776
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -9.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.1477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5503  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6923  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1709
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5992
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6163 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.892E+004
      Log Koc:  4.590 

 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 = 3.314 (BCF = 2061)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+008  hours   (9.237E+006 days)
    Half-Life from Model Lake : 2.419E+009  hours   (1.008E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       3.64e-005       5.63         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

    Click to predict properties on the Chemicalize site


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