ChemSpider 2D Image | 2-Phenyl-5-(1-piperidinyl)-1,3-oxazole-4-carbonitrile | C15H15N3O

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

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID574391

More details:

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

2-Phenyl-5-(1-piperidinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Phenyl-5-(1-piperidinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-Phényl-5-(1-pipéridinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-phenyl-5-(1-piperidinyl)- [ACD/Index Name]
2-phenyl-5-(piperidin-1-yl)-1,3-oxazole-4-carbonitrile
2-phenyl-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
2-phenyl-5-piperidyl-1,3-oxazole-4-carbonitrile

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

MLS000078984 [DBID]
SMR000036778 [DBID]
TimTec1_002307 [DBID]
ZINC00129918 [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: 455.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.60
ACD/KOC (pH 5.5): 680.00
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.60
ACD/KOC (pH 7.4): 680.01
Polar Surface Area: 53 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 204.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  29.77
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -8.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8568
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0978
 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):  0.00132 Pa (9.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2029 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7311
      Log Koc:  3.864 

 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 = 1.659 (BCF = 45.64)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+007  hours   (4.536E+005 days)
    Half-Life from Model Lake : 1.188E+008  hours   (4.948E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000717        6.9          1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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