Try beta.chemspider
Methyl [(3-ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CCn1c(=O)c2c3c(sc2nc1SCC(=O)OC)CCCC3
InChI=1S/C15H18N2O3S2/c1-3-17-14(19)12-9-6-4-5-7-10(9)22-13(12)16-15(17)21-8-11(18)20-2/h3-8H2,1-2H3
DKFLOGOFKFTUQR-UHFFFAOYSA-N
CSID:693632, http://www.chemspider.com/Chemical-Structure.693632.html (accessed 08:50, Jun 5, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.18 (Adapted Stein & Brown method) Melting Pt (deg C): 204.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-010 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 5.033 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.087E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0801 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3876 (weeks-months) Biowin4 (Primary Survey Model) : 3.6568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2034 Biowin6 (MITI Non-Linear Model): 0.0578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1507 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): 9.72E-006 Pa (7.29E-008 mm Hg) Log Koa (Koawin est ): 15.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.309 Octanol/air (Koa) model: 2.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8523 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3386 Log Koc: 3.530 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.149 (BCF = 140.9) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.749E+010 hours (3.229E+009 days) Half-Life from Model Lake : 8.453E+011 hours (3.522E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 1.78e-006 5.72 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.86e+003 hr
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