Try beta.chemspider
2-{[5,6-Dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-methoxyethyl)-4(3H)-quinazolinone
Cc1c(sc2c1c(nc(n2)CN3CCOCC3)Sc4nc5ccccc5c(=O)n4CCOC)C
InChI=1S/C24H27N5O3S2/c1-15-16(2)33-21-20(15)22(27-19(26-21)14-28-8-12-32-13-9-28)34-24-25-18-7-5-4-6-17(18)23(30)29(24)10-11-31-3/h4-7H,8-14H2,1-3H3
DOKWTIGYQSYQFP-UHFFFAOYSA-N
CSID:4027934, http://www.chemspider.com/Chemical-Structure.4027934.html (accessed 18:44, Apr 25, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.01 (Adapted Stein & Brown method) Melting Pt (deg C): 295.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-016 (Modified Grain method) Subcooled liquid VP: 6.87E-013 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): 5.62 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3300.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.818E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -20.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0699 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6234 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4853 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9614 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): 9.16E-011 Pa (6.87E-013 mm Hg) Log Koa (Koawin est ): 22.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+004 Octanol/air (Koa) model: 1.33E+010 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 = 387.1364 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.892 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 : 1.278E+004 Log Koc: 4.107 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 = 1.212 (BCF = 16.29) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 1.36E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.603E+018 hours (4.001E+017 days) Half-Life from Model Lake : 1.048E+020 hours (4.365E+018 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 1.14e-009 0.663 1000 Water 12.6 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.63e+003 hr
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