Flutoprazepam C19H16ClFN2O structure

Flashcard maker : Lily Taylor

Molecular Formula C19H16ClFN2O
Average mass 342.794 Da
Density 1.4┬▒0.1 g/cm3
Boiling Point 539.3┬▒50.0 °C at 760 mmHg
Flash Point 279.9┬▒30.1 °C
Molar Refractivity 92.2┬▒0.5 cm3
Polarizability 36.6┬▒0.5 10-24cm3
Surface Tension 48.3┬▒7.0 dyne/cm
Molar Volume 249.4┬▒7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      118 ┬░C Jean-Claude Bradley Open Melting Point Dataset 13045, 8825

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

Density: 1.4┬▒0.1 g/cm3
Boiling Point: 539.3┬▒50.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7┬▒3.0 kJ/mol
Flash Point: 279.9┬▒30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 92.2┬▒0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.20
ACD/KOC (pH 5.5): 1833.16
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.27
ACD/KOC (pH 7.4): 1833.64
Polar Surface Area: 33 Å2
Polarizability: 36.6┬▒0.5 10-24cm3
Surface Tension: 48.3┬▒7.0 dyne/cm
Molar Volume: 249.4┬▒7.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 468.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 197.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method)
 Subcooled liquid VP: 1.71E-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): 5.455
 log Kow used: 3.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.099662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.39E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.63 (KowWin est)
 Log Kaw used: -6.746 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.376
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1979
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7739 (months )
 Biowin4 (Primary Survey Model) : 3.4067 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0210
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0967
 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): 2.28E-005 Pa (1.71E-007 mm Hg)
 Log Koa (Koawin est ): 10.376
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.132 
 Octanol/air (Koa) model: 0.00583 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.826 
 Mackay model : 0.913 
 Octanol/air (Koa) model: 0.318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.8186 E-12 cm3/molecule-sec
 Half-Life = 0.834 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.013 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.246E+005
 Log Koc: 5.095 

 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 = 2.094 (BCF = 124.1)
 log Kow used: 3.63 (estimated)

 Volatilization from Water:
 Henry LC: 4.39E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.469E+005 hours (1.029E+004 days)
 Half-Life from Model Lake : 2.694E+006 hours (1.122E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 16.34 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.13 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 0.0948 20 1000 
 Water 10 1.44e+003 1000 
 Soil 88.7 2.88e+003 1000 
 Sediment 1.2 1.3e+004 0 
 Persistence Time: 2.47e+003 hr




 

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