ChemSpider 2D Image | 5-{[3-(4-Morpholinyl)propyl]amino}-2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile | C22H28N4O5

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

  • Molecular FormulaC22H28N4O5
  • Average mass428.482 Da
  • Monoisotopic mass428.205963 Da
  • ChemSpider ID4840060

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Oxazolecarbonitrile, 5-[[3-(4-morpholinyl)propyl]amino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]- [ACD/Index Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-[(E)-2-(3,4,5-triméthoxyphényl)vinyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-{[3-(Morpholin-4-yl)propyl]amino}-2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
2-[(1E)-2-(3,4,5-trimethoxyphenyl)vinyl]-5-[(3-morpholin-4-ylpropyl)amino]-1,3-oxazole-4-carbonitrile
5-(3-morpholin-4-ylpropylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
5-(3-Morpholin-4-yl-propylamino)-2-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-oxazole-4-carbonitrile
5-{[3-(morpholin-4-yl)propyl]amino}-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
882245-98-9 [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: 662.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.2±34.3 °C
    Index of Refraction: 1.584
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.98
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.06
    ACD/KOC (pH 7.4): 95.49
    Polar Surface Area: 102 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 58.4±5.0 dyne/cm
    Molar Volume: 341.4±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  336
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -19.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4599
   Biowin2 (Non-Linear Model)     :   0.6800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5971  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1109
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2185
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 21.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  2.47E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 422.4889 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 430.0889 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.228 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   17.906 Min (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 =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.147 

 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 = 0.675 (BCF = 4.734)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.08E+017  hours   (3.367E+016 days)
    Half-Life from Model Lake : 8.814E+018  hours   (3.673E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.24e-012       0.475        1000       
   Water     29.3            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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