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2-(2-Methoxyphenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
COc1ccc(cc1)c2cnc3cc(nn3c2)c4ccccc4OC
InChI=1S/C20H17N3O2/c1-24-16-9-7-14(8-10-16)15-12-21-20-11-18(22-23(20)13-15)17-5-3-4-6-19(17)25-2/h3-13H,1-2H3
KFUQWLLIUVYCTP-UHFFFAOYSA-N
CSID:20571841, http://www.chemspider.com/Chemical-Structure.20571841.html (accessed 04:21, May 9, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.71 (Adapted Stein & Brown method) Melting Pt (deg C): 210.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-010 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 1.336 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -11.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8536 Biowin2 (Non-Linear Model) : 0.9427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3506 (weeks-months) Biowin4 (Primary Survey Model) : 3.5239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2080 Biowin6 (MITI Non-Linear Model): 0.0459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0168 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): 4.69E-006 Pa (3.52E-008 mm Hg) Log Koa (Koawin est ): 15.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.639 Octanol/air (Koa) model: 832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0630 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8638 Log Koc: 3.936 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 = 2.707 (BCF = 508.8) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.609E+009 hours (2.337E+008 days) Half-Life from Model Lake : 6.119E+010 hours (2.55E+009 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 4.73e-005 3.33 1000 Water 10.2 900 1000 Soil 83.4 1.8e+003 1000 Sediment 6.38 8.1e+003 0 Persistence Time: 1.97e+003 hr
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