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ChemSpider 2D Image | [5-(4-Chlorophenyl)-1,2-oxazol-3-yl][4-(diphenylmethyl)-1-piperazinyl]methanone | C27H24ClN3O2

[5-(4-Chlorophenyl)-1,2-oxazol-3-yl][4-(diphenylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC27H24ClN3O2
  • Average mass457.951 Da
  • Monoisotopic mass457.155701 Da
  • ChemSpider ID12261837

More details:

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

[5-(4-Chlorophenyl)-1,2-oxazol-3-yl][4-(diphenylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[5-(4-Chlorophényl)-1,2-oxazol-3-yl][4-(diphénylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[5-(4-Chlorophenyl)-1,2-oxazol-3-yl][4-(diphenylmethyl)piperazin-1-yl]methanone
[5-(4-Chlorphenyl)-1,2-oxazol-3-yl][4-(diphenylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [5-(4-chlorophenyl)-3-isoxazolyl][4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-4-(diphenylmethyl)piperazine
4-(diphenylmethyl)piperazinyl 5-(4-chlorophenyl)isoxazol-3-yl ketone
898516-19-3 [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: 634.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.5±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1121.40
ACD/KOC (pH 5.5): 4131.89
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2653.23
ACD/KOC (pH 7.4): 9776.03
Polar Surface Area: 50 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 361.0±3.0 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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-013  (Modified Grain method)
    Subcooled liquid VP: 9.16E-011 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):  0.08208
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.1910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4099
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6510
 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):  1.22E-008 Pa (9.16E-011 mm Hg)
  Log Koa (Koawin est  ): 20.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  246 
       Octanol/air (Koa) model:  4.23E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9808 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.565E+007
      Log Koc:  7.409 

 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 = 3.095 (BCF = 1243)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+014  hours   (4.315E+012 days)
    Half-Life from Model Lake :  1.13E+015  hours   (4.707E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       3.03e-007       1.77         1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr

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