ChemSpider 2D Image | 5-(3-Imidazol-1-yl-propylamino)-2-phenyl-oxazole-4-carbonitrile | C16H15N5O

5-(3-Imidazol-1-yl-propylamino)-2-phenyl-oxazole-4-carbonitrile

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID2398733

More details:

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

4-Oxazolecarbonitrile, 5-[[3-(1H-imidazol-1-yl)propyl]amino]-2-phenyl- [ACD/Index Name]
5-(3-Imidazol-1-yl-propylamino)-2-phenyl-oxazole-4-carbonitrile
5-{[3-(1H-Imidazol-1-yl)propyl]amino}-2-phenyl-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[3-(1H-Imidazol-1-yl)propyl]amino}-2-phenyl-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[3-(1H-Imidazol-1-yl)propyl]amino}-2-phényl-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
380876-55-1 [RN]
5-(3-imidazol-1-ylpropylamino)-2-phenyl-1,3-oxazole-4-carbonitrile

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

BAS 03303057 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 85.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.28
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 6.73
    ACD/KOC (pH 7.4): 124.96
    Polar Surface Area: 80 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 232.8±7.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.82E-008 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):  57.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8092
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0326
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0910
 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):  5.09E-006 Pa (3.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.589 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8416 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6483
      Log Koc:  3.812 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+011  hours   (5.384E+009 days)
    Half-Life from Model Lake :  1.41E+012  hours   (5.874E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.15e-006       4.22         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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