ChemSpider 2D Image | 2-Phenyl-5-(2-piperidin-1-yl-ethylamino)-oxazole-4-carbonitrile | C17H20N4O

2-Phenyl-5-(2-piperidin-1-yl-ethylamino)-oxazole-4-carbonitrile

  • Molecular FormulaC17H20N4O
  • Average mass296.367 Da
  • Monoisotopic mass296.163696 Da
  • ChemSpider ID606528

More details:

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

2-Phenyl-5-(2-piperidin-1-yl-ethylamino)-oxazole-4-carbonitrile
2-Phenyl-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Phenyl-5-{[2-(1-piperidinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-Phényl-5-{[2-(1-pipéridinyl)éthyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-phenyl-5-{[2-(piperidin-1-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-phenyl-5-[[2-(1-piperidinyl)ethyl]amino]- [ACD/Index Name]
2-phenyl-5-(2-piperidin-1-ylethylamino)-1,3-oxazole-4-carbonitrile
2-phenyl-5-[(2-piperidylethyl)amino]-1,3-oxazole-4-carbonitrile
378769-98-3 [RN]

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

BAS 03304516 [DBID]
EU-0077564 [DBID]
MLS000062697 [DBID]
SMR000071234 [DBID]
TimTec1_002252 [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: 521.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.1±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 84.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.38
    Polar Surface Area: 65 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 244.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  310.8
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  913.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.7528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0941  (months      )
   Biowin4 (Primary Survey Model) :   2.9635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1019
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3236
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5710 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.536E+004
      Log Koc:  4.404 

 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 = 1.429 (BCF = 26.83)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.665E+011  hours   (1.527E+010 days)
    Half-Life from Model Lake : 3.998E+012  hours   (1.666E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       3.54e-008       2.06         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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