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N-(1H-Indazol-5-yl)-5,6-dimethyl-2-(1-pyrrolidinylmethyl)thieno[2,3-d]pyrimidin-4-amine
Cc1c(sc2c1c(nc(n2)CN3CCCC3)Nc4ccc5c(c4)cn[nH]5)C
InChI=1S/C20H22N6S/c1-12-13(2)27-20-18(12)19(23-17(24-20)11-26-7-3-4-8-26)22-15-5-6-16-14(9-15)10-21-25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,21,25)(H,22,23,24)
PDJHXFNJVWOHKR-UHFFFAOYSA-N
CSID:10928277, http://www.chemspider.com/Chemical-Structure.10928277.html (accessed 17:35, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.90 (Adapted Stein & Brown method) Melting Pt (deg C): 255.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-013 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 1.702 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 308.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.156E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -16.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2377 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8233 (months ) Biowin4 (Primary Survey Model) : 2.7682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5174 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1292 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 20.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 4.05E+007 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 = 290.4424 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.515 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.106E+005 Log Koc: 5.323 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 = 2.262 (BCF = 183) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.05E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.085E+015 hours (4.52E+013 days) Half-Life from Model Lake : 1.183E+016 hours (4.931E+014 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 5.98e-008 0.884 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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