ChemSpider 2D Image | 2-(3-Methylphenyl)-5-(4-methyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile | C17H19N3O

2-(3-Methylphenyl)-5-(4-methyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID779577

More details:

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

2-(3-Methylphenyl)-5-(4-methyl-1-piperidinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(3-Methylphenyl)-5-(4-methyl-1-piperidinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(3-Méthylphényl)-5-(4-méthyl-1-pipéridinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(3-Methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-(3-methylphenyl)-5-(4-methyl-1-piperidinyl)- [ACD/Index Name]
613652-14-5 [RN]
AC1LHR2C
AGN-PC-0JXOC2
CHEMBL1872972
HMS2854P11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00467459 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.6±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.18
    ACD/KOC (pH 5.5): 1572.64
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.18
    ACD/KOC (pH 7.4): 1572.66
    Polar Surface Area: 53 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 237.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-008  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  3.099
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7700
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1654  (months      )
   Biowin4 (Primary Survey Model) :   3.0201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0280
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5124
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  0.515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0478 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.918E+004
      Log Koc:  4.283 

 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 = 2.402 (BCF = 252.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.857E+006  hours   (3.274E+005 days)
    Half-Life from Model Lake : 8.571E+007  hours   (3.571E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000766        5.96         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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