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5,6-Dimethyl-2-(4-methylphenyl)-7-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidine
Cc1ccc(cc1)c2cc3nc(c(c(n3n2)C(C)(C)C)C)C
InChI=1S/C19H23N3/c1-12-7-9-15(10-8-12)16-11-17-20-14(3)13(2)18(19(4,5)6)22(17)21-16/h7-11H,1-6H3
WEKMDAYQHPZWQA-UHFFFAOYSA-N
CSID:538598, http://www.chemspider.com/Chemical-Structure.538598.html (accessed 18:28, May 21, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.78 (Adapted Stein & Brown method) Melting Pt (deg C): 175.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-008 (Modified Grain method) Subcooled liquid VP: 2.74E-006 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): 0.09141 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.206E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -6.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5879 Biowin2 (Non-Linear Model) : 0.2405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1141 (months ) Biowin4 (Primary Survey Model) : 3.0654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0736 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3293 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): 0.000365 Pa (2.74E-006 mm Hg) Log Koa (Koawin est ): 13.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00821 Octanol/air (Koa) model: 2.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.229 Mackay model : 0.396 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0622 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.426E+004 Log Koc: 4.154 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 = 3.958 (BCF = 9084) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.093E+005 hours (1.706E+004 days) Half-Life from Model Lake : 4.466E+006 hours (1.861E+005 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00553 1.25 1000 Water 2.49 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 4.66e+003 hr
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