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5-Isobutyl-8,8-dimethyl-2,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine
CC(C)Cc1c2c(c3c([nH]nc3n1)N)CC(OC2)(C)C
InChI=1S/C15H22N4O/c1-8(2)5-11-10-7-20-15(3,4)6-9(10)12-13(16)18-19-14(12)17-11/h8H,5-7H2,1-4H3,(H3,16,17,18,19)
VQRXLNMZBUSIGM-UHFFFAOYSA-N
CSID:795225, http://www.chemspider.com/Chemical-Structure.795225.html (accessed 08:17, Jun 3, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.42 (Adapted Stein & Brown method) Melting Pt (deg C): 190.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-009 (Modified Grain method) Subcooled liquid VP: 4.28E-007 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): 178 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -12.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0388 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0874 (months ) Biowin4 (Primary Survey Model) : 3.0433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4088 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7683 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): 5.71E-005 Pa (4.28E-007 mm Hg) Log Koa (Koawin est ): 15.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0526 Octanol/air (Koa) model: 269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.7880 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2384 Log Koc: 3.377 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 = 1.091 (BCF = 12.33) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 4.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.033E+011 hours (8.471E+009 days) Half-Life from Model Lake : 2.218E+012 hours (9.241E+010 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 1.07e-007 1.2 1000 Water 17 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.22e+003 hr
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