Try beta.chemspider
N-(3-Methoxypropyl)-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCCOC)N5CCOCC5)CO1)C
InChI=1S/C22H29N5O3S/c1-22(2)11-14-15(12-30-22)20(27-6-9-29-10-7-27)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-4-8-28-3/h13H,4-12H2,1-3H3,(H,23,24,25)
HKYFFXRJYPEQCY-UHFFFAOYSA-N
CSID:3869302, http://www.chemspider.com/Chemical-Structure.3869302.html (accessed 00:15, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.30 (Adapted Stein & Brown method) Melting Pt (deg C): 244.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-012 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 1.096 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2096.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.017E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -18.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2285 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3020 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5415 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6862 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8469 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): 6.17E-008 Pa (4.63E-010 mm Hg) Log Koa (Koawin est ): 21.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.6 Octanol/air (Koa) model: 2.71E+008 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 = 307.2797 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.062 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 : 536.6 Log Koc: 2.730 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 = 1.161 (BCF = 14.49) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 5.83E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+017 hours (8.813E+015 days) Half-Life from Model Lake : 2.307E+018 hours (9.614E+016 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 5.69e-011 0.835 1000 Water 13.6 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 4.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight