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N~6~-[2-(1-Cyclohexen-1-yl)ethyl]-N~4~-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
COc1ccc(cc1)Nc2c3cnn(c3nc(n2)NCCC4=CCCCC4)c5ccccc5
InChI=1S/C26H28N6O/c1-33-22-14-12-20(13-15-22)29-24-23-18-28-32(21-10-6-3-7-11-21)25(23)31-26(30-24)27-17-16-19-8-4-2-5-9-19/h3,6-8,10-15,18H,2,4-5,9,16-17H2,1H3,(H2,27,29,30,31)
UJDAPWZYXPRTRE-UHFFFAOYSA-N
CSID:21081231, http://www.chemspider.com/Chemical-Structure.21081231.html (accessed 20:47, Aug 2, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.67 (Adapted Stein & Brown method) Melting Pt (deg C): 263.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 0.001842 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.367E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -14.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3303 Biowin2 (Non-Linear Model) : 0.0468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9196 (months ) Biowin4 (Primary Survey Model) : 3.0774 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4521 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8588 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): 5.84E-009 Pa (4.38E-011 mm Hg) Log Koa (Koawin est ): 21.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 514 Octanol/air (Koa) model: 7.82E+008 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 = 434.8445 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.710 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 6.524E+005 Log Koc: 5.814 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 = 4.681 (BCF = 4.792e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 7.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.639E+013 hours (6.827E+011 days) Half-Life from Model Lake : 1.787E+014 hours (7.448E+012 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 6.18e-006 0.307 1000 Water 1.3 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 55.6 1.3e+004 0 Persistence Time: 6.1e+003 hr
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