Rucaparib C_{19}H_{18}FN_{3}O structure
Molecular Formula | C_{19}H_{18}FN_{3}O |
Average mass | 323.364 Da |
Density | 1.3±0.1 g/cm^{3} |
Boiling Point | 625.2±55.0 °C at 760 mmHg |
Flash Point | 331.9±31.5 °C |
Molar Refractivity | 91.9±0.3 cm^{3} |
Polarizability | 36.4±0.5 10^{-24}cm^{3} |
Surface Tension | 52.2±3.0 dyne/cm |
Molar Volume | 252.4±3.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm^{3} |
Boiling Point: | 625.2±55.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.8 mmHg at 25°C |
Enthalpy of Vaporization: | 92.6±3.0 kJ/mol |
Flash Point: | 331.9±31.5 °C |
Index of Refraction: | 1.649 |
Molar Refractivity: | 91.9±0.3 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 3 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.14 (Adapted Stein & Brown method) Melting Pt (deg C): 238.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1.266 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.791E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -15.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2023 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9730 (months ) Biowin4 (Primary Survey Model) : 3.5748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1145 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4558 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 18.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 1.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7521 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.801E+005 Log Koc: 5.255 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 = 1.770 (BCF = 58.83) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 8.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+014 hours (5.048E+012 days) Half-Life from Model Lake : 1.322E+015 hours (5.507E+013 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 5.64e-008 1.23 1000 Water 9.89 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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