Try beta.chemspider
N-(Adamantan-1-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
c1c(nc2cc(nn2c1C(F)F)C(=O)NC34CC5CC(C3)CC(C5)C4)C6CC6
InChI=1S/C21H24F2N4O/c22-19(23)17-6-15(14-1-2-14)24-18-7-16(26-27(17)18)20(28)25-21-8-11-3-12(9-21)5-13(4-11)10-21/h6-7,11-14,19H,1-5,8-10H2,(H,25,28)
RGBLOTBKBQTJLX-UHFFFAOYSA-N
CSID:3955517, http://www.chemspider.com/Chemical-Structure.3955517.html (accessed 15:27, May 20, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.96 (Adapted Stein & Brown method) Melting Pt (deg C): 220.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-008 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): 0.09947 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.243E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -11.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6445 Biowin2 (Non-Linear Model) : 0.2822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0040 (months ) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0165 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1469 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 17.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 3.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2943 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6883 Log Koc: 3.838 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 = 3.422 (BCF = 2645) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+010 hours (1.406E+009 days) Half-Life from Model Lake : 3.682E+011 hours (1.534E+010 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 1.47e-005 5.1 1000 Water 4.69 1.44e+003 1000 Soil 65.4 2.88e+003 1000 Sediment 29.9 1.3e+004 0 Persistence Time: 4.02e+003 hr
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