grapiprant C_{26}H_{29}N_{5}O_{3}S structure
Molecular Formula | C_{26}H_{29}N_{5}O_{3}S |
Average mass | 491.605 Da |
Density | 1.3±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 138.2±0.5 cm^{3} |
Polarizability | 54.8±0.5 10^{-24}cm^{3} |
Surface Tension | 49.5±7.0 dyne/cm |
Molar Volume | 380.3±7.0 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: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.647 |
Molar Refractivity: | 138.2±0.5 cm^{3} |
#H bond acceptors: | 8 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 7 |
#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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.29 (Adapted Stein & Brown method) Melting Pt (deg C): 327.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-018 (Modified Grain method) Subcooled liquid VP: 9.47E-015 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): 0.02695 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.593E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -18.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7869 Biowin2 (Non-Linear Model) : 0.2522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7385 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6136 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4353 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): 1.26E-012 Pa (9.47E-015 mm Hg) Log Koa (Koawin est ): 23.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+006 Octanol/air (Koa) model: 1.56E+011 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 = 214.5834 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.782E+006 Log Koc: 6.578 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 = 3.338 (BCF = 2176) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 6.7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.938E+017 hours (8.073E+015 days) Half-Life from Model Lake : 2.114E+018 hours (8.807E+016 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 2.29e-006 1.2 1000 Water 2.47 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 20.1 3.89e+004 0 Persistence Time: 1.02e+004 hr
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