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7-(Difluoromethyl)-N-(1-methoxy-2-propanyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(COC)NC(=O)c1cnn2c1nc(cc2C(F)F)c3ccccc3
InChI=1S/C18H18F2N4O2/c1-11(10-26-2)22-18(25)13-9-21-24-15(16(19)20)8-14(23-17(13)24)12-6-4-3-5-7-12/h3-9,11,16H,10H2,1-2H3,(H,22,25)
GROMNQNUEVMPEL-UHFFFAOYSA-N
CSID:2218324, http://www.chemspider.com/Chemical-Structure.2218324.html (accessed 04:26, Jul 8, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.35 (Adapted Stein & Brown method) Melting Pt (deg C): 220.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 69.81 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1863.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.882E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -14.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5669 Biowin2 (Non-Linear Model) : 0.2597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3619 (weeks-months) Biowin4 (Primary Survey Model) : 3.5284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1498 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7048 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 16.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 1.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.5906 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.154 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 : 569.1 Log Koc: 2.755 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 = 1.000 (BCF = 9.998) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 5.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.936E+013 hours (8.068E+011 days) Half-Life from Model Lake : 2.112E+014 hours (8.801E+012 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 6.31e-008 4.31 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0995 8.1e+003 0 Persistence Time: 1.53e+003 hr
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