Try beta.chemspider
N-(2,4-Difluorophenyl)-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
Cc1c(c(n2c(n1)cc(n2)c3ccccc3)C)CCC(=O)Nc4ccc(cc4F)F
InChI=1S/C23H20F2N4O/c1-14-18(9-11-23(30)27-20-10-8-17(24)12-19(20)25)15(2)29-22(26-14)13-21(28-29)16-6-4-3-5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,27,30)
SMDMUHIDYLZXRW-UHFFFAOYSA-N
CSID:13138575, http://www.chemspider.com/Chemical-Structure.13138575.html (accessed 20:44, Apr 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.21 (Adapted Stein & Brown method) Melting Pt (deg C): 251.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-013 (Modified Grain method) Subcooled liquid VP: 2.02E-010 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): 0.2522 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5637 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2304 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1850 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2118 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): 2.69E-008 Pa (2.02E-010 mm Hg) Log Koa (Koawin est ): 18.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 111 Octanol/air (Koa) model: 2.29E+006 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 = 209.7640 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 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 : 5.913E+004 Log Koc: 4.772 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 = 2.947 (BCF = 884.4) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.197E+012 hours (3.415E+011 days) Half-Life from Model Lake : 8.942E+013 hours (3.726E+012 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 1.65e-006 1.22 1000 Water 3.29 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 8.86 3.89e+004 0 Persistence Time: 8.92e+003 hr
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