ChemSpider 2D Image | 1-Phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine | C19H20N4O

1-Phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID2338068

More details:






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

1-Phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine [ACD/IUPAC Name]
1-Phényl-4-[(5-phényl-1,3,4-oxadiazol-2-yl)méthyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]- [ACD/Index Name]
127718-45-0 [RN]
1-Phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)piperazine
1-Phenyl-4-(5-phenyl-[1,3,4]oxadiazol-2-ylmethyl)-piperazine
2-phenyl-5-((4-phenylpiperazin-1-yl)methyl)-1,3,4-oxadiazole
2-phenyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
AC1MIUOS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4202628 [DBID]
NCGC00115364-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 494.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 134.51
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.00
ACD/KOC (pH 7.4): 549.60
Polar Surface Area: 45 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 265.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.95E-008 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):  2694
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1084.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -11.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0256  (months      )
   Biowin4 (Primary Survey Model) :   2.8193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3053
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3190
 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):  1.19E-005 Pa (8.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  4.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3644 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.379 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.787E+004
      Log Koc:  4.578 

 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 = 0.695 (BCF = 4.95)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+010  hours   (5.332E+008 days)
    Half-Life from Model Lake : 1.396E+011  hours   (5.816E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       9.3e-006        0.946        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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