ChemSpider 2D Image | 5-(Cyclohexylamino)-2-(2-methylphenyl)-1,3-oxazole-4-carbonitrile | C17H19N3O

5-(Cyclohexylamino)-2-(2-methylphenyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID779646

More details:

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

4-Oxazolecarbonitrile, 5-(cyclohexylamino)-2-(2-methylphenyl)- [ACD/Index Name]
5-(Cyclohexylamino)-2-(2-methylphenyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(Cyclohexylamino)-2-(2-methylphenyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(Cyclohexylamino)-2-(2-méthylphényl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
613650-71-8 [RN]

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

ZINC00467568 [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: 493.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.2±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 80.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 328.96
    ACD/KOC (pH 5.5): 2204.84
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 328.96
    ACD/KOC (pH 7.4): 2204.84
    Polar Surface Area: 62 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 238.2±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  1.173
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7558
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8013 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5829
      Log Koc:  3.766 

 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 = 2.783 (BCF = 606.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+008  hours   (5.033E+006 days)
    Half-Life from Model Lake : 1.318E+009  hours   (5.491E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       8.4e-005        5.48         1000       
   Water     9.96            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.82            8.1e+003     0          
     Persistence Time: 2e+003 hr

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