ChemSpider 2D Image | 2-[(E)-2-(4-Fluorophenyl)vinyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile | C19H21FN4O2

2-[(E)-2-(4-Fluorophenyl)vinyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID20308039

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(4-Fluorophenyl)vinyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(E)-2-(4-Fluorophényl)vinyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(E)-2-(4-Fluorophenyl)vinyl]-5-{[3-(morpholin-4-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
2-[(E)-2-(4-Fluorphenyl)vinyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(3-morpholin-4-ylpropylamino)-1,3-oxazole-4-carbonitrile
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-{[3-(morpholin-4-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
2-[2-(4-Fluoro-phenyl)-vinyl]-5-(3-morpholin-4-yl-propylamino)-oxazole-4-carbonitrile
931311-57-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 308.8±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.73
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 9.67
    ACD/KOC (pH 7.4): 151.71
    Polar Surface Area: 74 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 280.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  241.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2083.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.716E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7115
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7047
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 17.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3964 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 238.9964 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.374E+004
      Log Koc:  4.138 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+014  hours   (5.437E+012 days)
    Half-Life from Model Lake : 1.424E+015  hours   (5.932E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.77e-010       0.736        1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


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