Perampanel C23H15N3O structure

C23H15N3O structure
Molecular Formula C23H15N3O
Average mass 349.385 Da
Density 1.3±0.1 g/cm3
Boiling Point 619.1±55.0 °C at 760 mmHg
Flash Point 328.2±31.5 °C
Molar Refractivity 103.0±0.4 cm3
Polarizability 40.8±0.5 10-24cm3
Surface Tension 69.5±5.0 dyne/cm
Molar Volume 264.8±5.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 84.07
ACD/KOC (pH 5.5): 794.27
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.07
ACD/KOC (pH 7.4): 926.61
Polar Surface Area: 57 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 264.8±5.0 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) = 3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 546.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 234.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method)
 Subcooled liquid VP: 1.83E-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): 5.658
 log Kow used: 3.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.25 (KowWin est)
 Log Kaw used: -13.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.468
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0719
 Biowin2 (Non-Linear Model) : 0.9961
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0983 (months )
 Biowin4 (Primary Survey Model) : 3.4700 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0433
 Biowin6 (MITI Non-Linear Model): 0.0051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2602
 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): 2.44E-007 Pa (1.83E-009 mm Hg)
 Log Koa (Koawin est ): 16.468
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 12.3 
 Octanol/air (Koa) model: 7.21E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.6881 E-12 cm3/molecule-sec
 Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.896 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 14.148 Min
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.767E+005
 Log Koc: 5.247 

 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 = 1.805 (BCF = 63.8)
 log Kow used: 3.25 (estimated)

 Volatilization from Water:
 Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.394E+011 hours (3.081E+010 days)
 Half-Life from Model Lake : 8.067E+012 hours (3.361E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 8.47 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.33 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 5.5e-006 0.222 1000 
 Water 9.78 1.44e+003 1000 
 Soil 89.8 2.88e+003 1000 
 Sediment 0.449 1.3e+004 0 
 Persistence Time: 2.77e+003 hr




 

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