Try beta.chemspider
5,6-Dimethyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}thieno[2,3-d]pyrimidin-4-amine
Cc1c(sc2c1c(ncn2)NCC3(CCCCC3)N4CCOCC4)C
InChI=1S/C19H28N4OS/c1-14-15(2)25-18-16(14)17(21-13-22-18)20-12-19(6-4-3-5-7-19)23-8-10-24-11-9-23/h13H,3-12H2,1-2H3,(H,20,21,22)
UPRSPGFGKCPQMK-UHFFFAOYSA-N
CSID:1895760, http://www.chemspider.com/Chemical-Structure.1895760.html (accessed 01:49, Jul 4, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.39 (Adapted Stein & Brown method) Melting Pt (deg C): 204.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-010 (Modified Grain method) Subcooled liquid VP: 7.63E-008 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): 33.32 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15890 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2850 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6422 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6310 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2157 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0012 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): 1.02E-005 Pa (7.63E-008 mm Hg) Log Koa (Koawin est ): 17.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.295 Octanol/air (Koa) model: 2.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.8403 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.461 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4829 Log Koc: 3.684 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 = 2.198 (BCF = 157.6) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.264E+011 hours (3.86E+010 days) Half-Life from Model Lake : 1.011E+013 hours (4.211E+011 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 3.46e-008 0.715 1000 Water 4.34 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.972 3.89e+004 0 Persistence Time: 7.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight