Etizolam C17H15ClN4S structure

Flashcard maker : Cara Robinson

Molecular Formula C17H15ClN4S
Average mass 342.846 Da
Density 1.4±0.1 g/cm3
Boiling Point 545.3±60.0 °C at 760 mmHg
Flash Point 283.6±32.9 °C
Molar Refractivity 95.9±0.5 cm3
Polarizability 38.0±0.5 10-24cm3
Surface Tension 53.9±7.0 dyne/cm
Molar Volume 239.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      145-147 °C Syntharise Chemical SRISEC023
    • Experimental Solubility:

      DMSO 12 mg/ml MedChem Express HY-B0677
  • Miscellaneous
    • Bio Activity:

      Etizolam(AHR3219; Y7131) is a benzodiazepine analog. MedChem Express
      Etizolam(AHR3219; Y7131) is a benzodiazepine analog.; Target: Others; Etizolam is a benzodiazepine analog. MedChem Express HY-B0677
      Etizolam(AHR3219; Y7131) is a benzodiazepine analog.;Target: Etizolam is a benzodiazepine analog. The etizolam molecule differs from a benzodiazepine in that the benzene ring has been replaced by a thiophene ring, making the drug a thienodiazepine. It possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. MedChem Express HY-B0677
      Others MedChem Express HY-B0677
  • Gas Chromatography
    • Retention Index (Kovats):

      3090 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 40054691; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 545.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.6±32.9 °C
Index of Refraction: 1.734
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.88
ACD/KOC (pH 5.5): 870.59
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 90.05
ACD/KOC (pH 7.4): 872.21
Polar Surface Area: 71 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 239.2±7.0 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) = 4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 470.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 198.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method)
 Subcooled liquid VP: 1.5E-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): 0.146
 log Kow used: 4.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.038079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.78E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.767E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.17 (KowWin est)
 Log Kaw used: -9.497 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.667
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5112
 Biowin2 (Non-Linear Model) : 0.0617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0852 (months )
 Biowin4 (Primary Survey Model) : 3.0507 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3301
 Biowin6 (MITI Non-Linear Model): 0.0010
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6238
 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): 2E-005 Pa (1.5E-007 mm Hg)
 Log Koa (Koawin est ): 13.667
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.15 
 Octanol/air (Koa) model: 11.4 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.844 
 Mackay model : 0.923 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.1879 E-12 cm3/molecule-sec
 Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.116 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.725E+006
 Log Koc: 6.571 

 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 = 2.511 (BCF = 324)
 log Kow used: 4.17 (estimated)

 Volatilization from Water:
 Henry LC: 7.78E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.393E+008 hours (5.806E+006 days)
 Half-Life from Model Lake : 1.52E+009 hours (6.334E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 38.38 percent
 Total biodegradation: 0.39 percent
 Total sludge adsorption: 37.99 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 0.000315 6.23 1000 
 Water 8.27 1.44e+003 1000 
 Soil 88 2.88e+003 1000 
 Sediment 3.74 1.3e+004 0 
 Persistence Time: 2.96e+003 hr




 

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