Try beta.chemspider
2-Methyl-3,5-diphenyl-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Cc1c(c2nc(cc(n2n1)NCC3CCCO3)c4ccccc4)c5ccccc5
InChI=1S/C24H24N4O/c1-17-23(19-11-6-3-7-12-19)24-26-21(18-9-4-2-5-10-18)15-22(28(24)27-17)25-16-20-13-8-14-29-20/h2-7,9-12,15,20,25H,8,13-14,16H2,1H3
PDTZBLIFHFJROH-UHFFFAOYSA-N
CSID:12254715, http://www.chemspider.com/Chemical-Structure.12254715.html (accessed 05:03, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.55 (Adapted Stein & Brown method) Melting Pt (deg C): 239.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-012 (Modified Grain method) Subcooled liquid VP: 8.78E-010 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): 0.221 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.523E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -14.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2942 Biowin2 (Non-Linear Model) : 0.0263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1751 (months ) Biowin4 (Primary Survey Model) : 3.1161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3350 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9787 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): 1.17E-007 Pa (8.78E-010 mm Hg) Log Koa (Koawin est ): 19.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 7.76E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.0158 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.028E+004 Log Koc: 4.905 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 = 3.121 (BCF = 1320) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 7.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.626E+013 hours (6.775E+011 days) Half-Life from Model Lake : 1.774E+014 hours (7.391E+012 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 4.52e-007 1.08 1000 Water 6.31 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 17.6 1.3e+004 0 Persistence Time: 3.46e+003 hr
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