ChemSpider 2D Image | 5-Piperidin-1-yl-2-p-tolyl-oxazole-4-carbonitrile | C16H17N3O

5-Piperidin-1-yl-2-p-tolyl-oxazole-4-carbonitrile

  • Molecular FormulaC16H17N3O
  • Average mass267.326 Da
  • Monoisotopic mass267.137177 Da
  • ChemSpider ID606670

More details:

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

2-(4-Methylphenyl)-5-(1-piperidinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-5-(1-piperidinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(4-Méthylphényl)-5-(1-pipéridinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(4-methylphenyl)-5-(piperidin-1-yl)-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-(4-methylphenyl)-5-(1-piperidinyl)- [ACD/Index Name]
5-Piperidin-1-yl-2-p-tolyl-oxazole-4-carbonitrile
2-(4-methylphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
2-(4-methylphenyl)-5-piperidyl-1,3-oxazole-4-carbonitrile
300591-71-3 [RN]
AC1LF22E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1898/0079716 [DBID]
AG-690/33040059 [DBID]
BAS 00774662 [DBID]
EU-0085140 [DBID]
MLS000115789 [DBID]
SMR000092805 [DBID]
ZINC00071398 [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: 462.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 75.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.20
    ACD/KOC (pH 5.5): 802.82
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.20
    ACD/KOC (pH 7.4): 802.84
    Polar Surface Area: 53 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 220.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  8.467
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -8.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1964  (months      )
   Biowin4 (Primary Survey Model) :   3.0403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5923
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0476 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+004
      Log Koc:  4.073 

 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 = 2.081 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+007  hours   (4.221E+005 days)
    Half-Life from Model Lake : 1.105E+008  hours   (4.605E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000541        6.75         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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