6-Fluoro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-carbolin-1-one C23H20FN3O2 structure

C23H20FN3O2 structure
Molecular Formula C23H20FN3O2
Average mass 389.422 Da
Density 1.3±0.1 g/cm3
Boiling Point 649.7±55.0 °C at 760 mmHg
Flash Point 346.7±31.5 °C
Molar Refractivity 109.1±0.5 cm3
Polarizability 43.2±0.5 10-24cm3
Surface Tension 51.6±7.0 dyne/cm
Molar Volume 289.0±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.57
ACD/KOC (pH 5.5): 762.05
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.57
ACD/KOC (pH 7.4): 762.05
Polar Surface Area: 46 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 289.0±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) = 2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 554.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 237.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.77E-012 (Modified Grain method)
 Subcooled liquid VP: 1.15E-009 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): 52.51
 log Kow used: 2.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4781.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.18E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.631E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (KowWin est)
 Log Kaw used: -10.426 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.566
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9053
 Biowin2 (Non-Linear Model) : 0.9196
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9974 (months )
 Biowin4 (Primary Survey Model) : 3.4136 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1155
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.4872
 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): 1.53E-007 Pa (1.15E-009 mm Hg)
 Log Koa (Koawin est ): 12.566
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 19.6 
 Octanol/air (Koa) model: 0.904 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 129.9598 E-12 cm3/molecule-sec
 Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.988 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.309000 E-17 cm3/molecule-sec
 Half-Life = 0.875 Days (at 7E11 mol/cm3)
 Half-Life = 21.011 Hrs
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.628E+004
 Log Koc: 4.560 

 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 = 0.951 (BCF = 8.934)
 log Kow used: 2.14 (estimated)

 Volatilization from Water:
 Henry LC: 9.18E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.259E+009 hours (5.244E+007 days)
 Half-Life from Model Lake : 1.373E+010 hours (5.721E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.40 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.30 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 0.00676 1.81 1000 
 Water 20.9 1.44e+003 1000 
 Soil 79 2.88e+003 1000 
 Sediment 0.0989 1.3e+004 0 
 Persistence Time: 1.9e+003 hr




 

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