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N-(3-Hydroxyphenyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
Cc1cc(nc2n1nc(c2)C(=O)Nc3cccc(c3)O)c4ccccc4
InChI=1S/C20H16N4O2/c1-13-10-17(14-6-3-2-4-7-14)22-19-12-18(23-24(13)19)20(26)21-15-8-5-9-16(25)11-15/h2-12,25H,1H3,(H,21,26)
NUPGBBOOIBGQDL-UHFFFAOYSA-N
CSID:650597, http://www.chemspider.com/Chemical-Structure.650597.html (accessed 07:14, Jun 1, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.59 (Adapted Stein & Brown method) Melting Pt (deg C): 253.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 6.058 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.910E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -18.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0923 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3875 (weeks-months) Biowin4 (Primary Survey Model) : 3.5324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0103 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8544 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 21.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 1.19E+009 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 = 244.7486 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2598 Log Koc: 3.415 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 = 2.044 (BCF = 110.7) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 1.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.905E+016 hours (2.46E+015 days) Half-Life from Model Lake : 6.442E+017 hours (2.684E+016 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 1.71e-008 1.05 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.962 8.1e+003 0 Persistence Time: 1.85e+003 hr
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