Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-Butanyl {[(7R)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetate
CC[C@H](C)OC(=O)CSc1c2c3c(sc2ncn1)C[C@@H](CC3)C
InChI=1S/C17H22N2O2S2/c1-4-11(3)21-14(20)8-22-16-15-12-6-5-10(2)7-13(12)23-17(15)19-9-18-16/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1
ZRYICWWWADCVJX-MNOVXSKESA-N
CSID:859542, http://www.chemspider.com/Chemical-Structure.859542.html (accessed 11:55, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.55 (Adapted Stein & Brown method) Melting Pt (deg C): 184.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-008 (Modified Grain method) Subcooled liquid VP: 8.43E-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): 0.2014 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.145E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -5.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7549 Biowin2 (Non-Linear Model) : 0.8920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5648 (weeks-months) Biowin4 (Primary Survey Model) : 3.5710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1424 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2393 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): 0.000112 Pa (8.43E-007 mm Hg) Log Koa (Koawin est ): 11.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0267 Octanol/air (Koa) model: 0.0353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.491 Mackay model : 0.681 Octanol/air (Koa) model: 0.739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.4543 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.031 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.158E+004 Log Koc: 4.064 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.230E-001 L/mol-sec Kb Half-Life at pH 8: 9.747 days Kb Half-Life at pH 7: 97.473 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.344 (BCF = 2207) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 3.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.63E+004 hours (1512 days) Half-Life from Model Lake : 3.961E+005 hours (1.651E+004 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00776 0.27 1000 Water 9.4 900 1000 Soil 54 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 1.63e+003 hr
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