ChemSpider 2D Image | 5-(4-methyl-1-piperidinyl)-2-(1-naphthalenylmethyl)-4-oxazolecarbonitrile | C21H21N3O

5-(4-methyl-1-piperidinyl)-2-(1-naphthalenylmethyl)-4-oxazolecarbonitrile

  • Molecular FormulaC21H21N3O
  • Average mass331.411 Da
  • Monoisotopic mass331.168457 Da
  • ChemSpider ID578047

More details:

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

4-Oxazolecarbonitrile, 5-(4-methyl-1-piperidinyl)-2-(1-naphthalenylmethyl)- [ACD/Index Name]
5-(4-methyl-1-piperidinyl)-2-(1-naphthalenylmethyl)-4-oxazolecarbonitrile
5-(4-Methyl-1-piperidinyl)-2-(1-naphthylmethyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(4-Methyl-1-piperidinyl)-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(4-Méthyl-1-pipéridinyl)-2-(1-naphtylméthyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(4-Methylpiperidin-1-yl)-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile
5-(4-methylpiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
5-(4-Methyl-piperidin-1-yl)-2-naphthalen-1-ylmethyl-oxazole-4-carbonitrile
5-(4-methylpiperidyl)-2-(naphthylmethyl)-1,3-oxazole-4-carbonitrile
847179-73-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083500 [DBID]
SMR000045388 [DBID]
ZINC04301712 [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: 545.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.8±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1200.50
    ACD/KOC (pH 5.5): 5569.32
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1200.54
    ACD/KOC (pH 7.4): 5569.50
    Polar Surface Area: 53 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 270.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.1744
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7462
   Biowin2 (Non-Linear Model)     :   0.7860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0547  (months      )
   Biowin4 (Primary Survey Model) :   2.9478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5487
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0032 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.425E+005
      Log Koc:  5.385 

 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 = 3.265 (BCF = 1839)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.263E+007  hours   (3.443E+006 days)
    Half-Life from Model Lake : 9.014E+008  hours   (3.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000482        2.82         1000       
   Water     5.57            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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