Try beta.chemspider
Methyl 4-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)oxy]benzoate
Cc1nc(c2c3c(sc2n1)CCCC3)Oc4ccc(cc4)C(=O)OC
InChI=1S/C19H18N2O3S/c1-11-20-17(24-13-9-7-12(8-10-13)19(22)23-2)16-14-5-3-4-6-15(14)25-18(16)21-11/h7-10H,3-6H2,1-2H3
QMAGYDTZBLTNCY-UHFFFAOYSA-N
CSID:891069, http://www.chemspider.com/Chemical-Structure.891069.html (accessed 22:08, May 10, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.98 (Adapted Stein & Brown method) Melting Pt (deg C): 205.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-010 (Modified Grain method) Subcooled liquid VP: 6.96E-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): 0.1604 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.512E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -8.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0489 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2735 (weeks-months) Biowin4 (Primary Survey Model) : 3.4369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1995 Biowin6 (MITI Non-Linear Model): 0.0518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1307 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): 9.28E-006 Pa (6.96E-008 mm Hg) Log Koa (Koawin est ): 13.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.323 Octanol/air (Koa) model: 6.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.0582 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.472E+004 Log Koc: 4.168 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.458E-002 L/mol-sec Kb Half-Life at pH 8: 231.997 days Kb Half-Life at pH 7: 6.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.411 (BCF = 2579) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.299E+006 hours (2.208E+005 days) Half-Life from Model Lake : 5.781E+007 hours (2.409E+006 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0124 1.24 1000 Water 7.17 900 1000 Soil 59.4 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 2.17e+003 hr
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