ChemSpider 2D Image | 5-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-(3-pentanyl)-1,3-oxazole-4-carbonitrile | C20H26N4O2

5-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-(3-pentanyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID3887929

More details:

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

4-Oxazolecarbonitrile, 2-(1-ethylpropyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
5-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-(3-pentanyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-(3-pentanyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-[4-(4-Méthoxyphényl)-1-pipérazinyl]-2-(3-pentanyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(1-ethylpropyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile
2-(ethylpropyl)-5-[4-(4-methoxyphenyl)piperazinyl]-1,3-oxazole-4-carbonitrile
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pentan-3-yl)-1,3-oxazole-4-carbonitrile
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
628273-98-3 [RN]
UYDFVQJEMQPZFC-UHFFFAOYSA-N

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 100.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 57.61
    ACD/KOC (pH 5.5): 546.45
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.10
    ACD/KOC (pH 7.4): 911.56
    Polar Surface Area: 66 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 298.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.8602
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6619
   Biowin2 (Non-Linear Model)     :   0.7309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7037  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2655
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  610 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.0039 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.416E+004
      Log Koc:  4.734 

 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 = 2.515 (BCF = 327.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.398E+009  hours   (3.082E+008 days)
    Half-Life from Model Lake :  8.07E+010  hours   (3.363E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.23e-006       1.39         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


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