ChemSpider 2D Image | 5-(4-Benzyl-1-piperazinyl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile | C23H24N4O2

5-(4-Benzyl-1-piperazinyl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID1636667

More details:

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

4-Oxazolecarbonitrile, 2-(4-ethoxyphenyl)-5-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
5-(4-Benzyl-1-piperazinyl)-2-(4-ethoxyphenyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(4-Benzyl-1-piperazinyl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(4-Benzyl-1-pipérazinyl)-2-(4-éthoxyphényl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(4-benzylpiperazin-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
5-(4-Benzyl-piperazin-1-yl)-2-(4-ethoxy-phenyl)-oxazole-4-carbonitrile
613649-69-7 [RN]
AC1M3LB0
AGN-PC-0KD6FN
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000115102 [DBID]
SMR000092332 [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: 575.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 64.70
    ACD/KOC (pH 5.5): 628.22
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.85
    ACD/KOC (pH 7.4): 862.70
    Polar Surface Area: 66 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 307.8±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  17.92
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.384E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7281  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3173
 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):  6.36E-007 Pa (4.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72 
       Octanol/air (Koa) model:  1.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0777 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.778E+005
      Log Koc:  5.444 

 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 = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+012  hours   (3.143E+011 days)
    Half-Life from Model Lake : 8.228E+013  hours   (3.428E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       7.58e-008       1.7          1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.68e+003 hr

    Click to predict properties on the Chemicalize site


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