Try beta.chemspider
- 1 of 1 defined stereocentres
Propyl (2R)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CCCOC(=O)[C@@H](CC)Sc1c2c3c(sc2ncn1)CCCC3
InChI=1S/C17H22N2O2S2/c1-3-9-21-17(20)12(4-2)22-15-14-11-7-5-6-8-13(11)23-16(14)19-10-18-15/h10,12H,3-9H2,1-2H3/t12-/m1/s1
OXQKBLHFVKZRNC-GFCCVEGCSA-N
CSID:1277527, http://www.chemspider.com/Chemical-Structure.1277527.html (accessed 10:28, Aug 1, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.46 (Adapted Stein & Brown method) Melting Pt (deg C): 194.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-009 (Modified Grain method) Subcooled liquid VP: 2.7E-007 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): 0.1541 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8642 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4151 (weeks-months) Biowin4 (Primary Survey Model) : 3.4340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0478 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1819 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): 3.6E-005 Pa (2.7E-007 mm Hg) Log Koa (Koawin est ): 12.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0833 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.0818 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.12E+004 Log Koc: 4.326 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.482E-003 L/mol-sec Kb Half-Life at pH 8: 14.818 years Kb Half-Life at pH 7: 148.181 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.449 (BCF = 2810) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.912E+005 hours (3.713E+004 days) Half-Life from Model Lake : 9.722E+006 hours (4.051E+005 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0166 1.31 1000 Water 7.07 900 1000 Soil 56.4 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 2.13e+003 hr
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