ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine | C19H19ClN4O

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

  • Molecular FormulaC19H19ClN4O
  • Average mass354.833 Da
  • Monoisotopic mass354.124725 Da
  • ChemSpider ID1089427

More details:

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

1-(3-Chlorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-[(3-phényl-1,2,4-oxadiazol-5-yl)méthyl]pipérazine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(3-chlorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]- [ACD/Index Name]
1-(3-Chloro-phenyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperazine

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

MLS000114567 [DBID]
SMR000091925 [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: 530.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.9±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 803.21
ACD/KOC (pH 5.5): 3885.94
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1031.98
ACD/KOC (pH 7.4): 4992.71
Polar Surface Area: 45 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 277.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  99.92
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.392E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1138
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5993  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4098
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8440
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.9052 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.134E+004
      Log Koc:  4.788 

 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 = 1.799 (BCF = 62.89)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+009  hours   (9.246E+007 days)
    Half-Life from Model Lake : 2.421E+010  hours   (1.009E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       8.98e-006       1.13         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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