Chidamide C_{22}H_{19}FN_{4}O_{2} structure
Molecular Formula | C_{22}H_{19}FN_{4}O_{2} |
Average mass | 390.410 Da |
Density | 1.3±0.1 g/cm^{3} |
Boiling Point | 600.2±55.0 °C at 760 mmHg |
Flash Point | 316.8±31.5 °C |
Molar Refractivity | 111.8±0.3 cm^{3} |
Polarizability | 44.3±0.5 10^{-24}cm^{3} |
Surface Tension | 62.7±3.0 dyne/cm |
Molar Volume | 292.1±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: | 600.2±55.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
Enthalpy of Vaporization: | 89.3±3.0 kJ/mol |
Flash Point: | 316.8±31.5 °C |
Index of Refraction: | 1.691 |
Molar Refractivity: | 111.8±0.3 cm^{3} |
#H bond acceptors: | 6 |
#H bond donors: | 4 |
#Freely Rotating Bonds: | 6 |
#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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.20 (Adapted Stein & Brown method) Melting Pt (deg C): 284.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-015 (Modified Grain method) Subcooled liquid VP: 2.77E-012 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): 56.78 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 363.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.338E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -18.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2163 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4719 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3228 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1405 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): 3.69E-010 Pa (2.77E-012 mm Hg) Log Koa (Koawin est ): 20.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E+003 Octanol/air (Koa) model: 8.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3152 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.9752 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.443E+005 Log Koc: 5.159 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 = 0.915 (BCF = 8.221) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 9.08E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.274E+017 hours (5.309E+015 days) Half-Life from Model Lake : 1.39E+018 hours (5.791E+016 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 2.48e-008 3.71 1000 Water 20.7 4.32e+003 1000 Soil 79.2 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 3.29e+003 hr