piperacetazine C24H30N2O2S structure – Flashcards

Flashcard maker : Alexander Rose

C24H30N2O2S structure
Molecular Formula C24H30N2O2S
Average mass 410.572 Da
Density 1.2±0.1 g/cm3
Boiling Point 606.4±55.0 °C at 760 mmHg
Flash Point 320.5±31.5 °C
Molar Refractivity 120.4±0.3 cm3
Polarizability 47.7±0.5 10-24cm3
Surface Tension 47.1±3.0 dyne/cm
Molar Volume 350.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in DMSO MedChem Express http://www.medchemexpress.com/Glafenine.html, HY-B1152
  • Miscellaneous
    • Bio Activity:

      Others MedChem Express HY-B1152
      Piperacetazine is an antipsychotic prodrug, used forschizophrenia. MedChem Express http://www.medchemexpress.com/Glafenine.html, HY-B1152
  • Gas Chromatography
    • Retention Index (Kovats):

      3530 (estimated with error: 89) NIST Spectra mainlib_248115, replib_120016

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 5.96
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 21.75
ACD/KOC (pH 7.4): 97.94
Polar Surface Area: 69 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 350.8±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) = 5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 544.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 233.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.52E-014 (Modified Grain method)
 Subcooled liquid VP: 7.95E-012 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): 0.1022
 log Kow used: 5.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.02E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.389E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.05 (KowWin est)
 Log Kaw used: -14.609 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.659
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3071
 Biowin2 (Non-Linear Model) : 0.0014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9197 (months )
 Biowin4 (Primary Survey Model) : 2.7866 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0037
 Biowin6 (MITI Non-Linear Model): 0.0048
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.6310
 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): 1.06E-009 Pa (7.95E-012 mm Hg)
 Log Koa (Koawin est ): 19.659
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E+003 
 Octanol/air (Koa) model: 1.12E+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 = 250.2075 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.513 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 : 1.281E+004
 Log Koc: 4.108 

 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 = 1.695 (BCF = 49.58)
 log Kow used: 5.05 (estimated)

 Volatilization from Water:
 Henry LC: 6.02E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.971E+013 hours (8.211E+011 days)
 Half-Life from Model Lake : 2.15E+014 hours (8.958E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 79.23 percent
 Total biodegradation: 0.69 percent
 Total sludge adsorption: 78.54 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 3.98e-005 1.03 1000 
 Water 5.96 1.44e+003 1000 
 Soil 73.7 2.88e+003 1000 
 Sediment 20.3 1.3e+004 0 
 Persistence Time: 3.56e+003 hr


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