ChemSpider 2D Image | 1-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl](phenyl)methyl}-4-cyclohexylpiperazine | C25H29ClN4O

1-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl](phenyl)methyl}-4-cyclohexylpiperazine

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID20401499

More details:

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

1-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl](phenyl)methyl}-4-cyclohexylpiperazine [ACD/IUPAC Name]
1-{[5-(2-Chlorophényl)-1,3,4-oxadiazol-2-yl](phényl)méthyl}-4-cyclohexylpipérazine [French] [ACD/IUPAC Name]
1-{[5-(2-Chlorphenyl)-1,3,4-oxadiazol-2-yl](phenyl)methyl}-4-cyclohexylpiperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenylmethyl]-4-cyclohexyl- [ACD/Index Name]
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl](phenyl)methyl]-4-cyclohexylpiperazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 122.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 45.48
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 452.73
ACD/KOC (pH 7.4): 2083.00
Polar Surface Area: 45 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 357.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.59E-010 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):  2.232
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.183E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0747
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4808  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4972
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3642
 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):  7.45E-008 Pa (5.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  6.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7540 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 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    :  2.222E+006
      Log Koc:  6.347 

 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 = 2.829 (BCF = 675.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+011  hours   (1.342E+010 days)
    Half-Life from Model Lake : 3.514E+012  hours   (1.464E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.54e-005       1.08         1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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