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2-{[7,7-Dimethyl-2-(methylsulfanyl)-6,9-dihydro-7H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4-yl]sulfanyl}ethanol
n2c1c3c(sc1c(SCCO)nc2SC)CC(OC3)(C)C
InChI=1S/C14H18N2O2S3/c1-14(2)6-9-8(7-18-14)10-11(21-9)12(20-5-4-17)16-13(15-10)19-3/h17H,4-7H2,1-3H3
GWLUPIVPFQPLHW-UHFFFAOYSA-N
CSID:6360700, http://www.chemspider.com/Chemical-Structure.6360700.html (accessed 04:34, Jul 6, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.88 (Adapted Stein & Brown method) Melting Pt (deg C): 199.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 32 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3379.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.718E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -11.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2119 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3815 (weeks-months) Biowin4 (Primary Survey Model) : 3.3199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0630 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0494 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 14.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 47.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.6207 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.919 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.3 Log Koc: 2.035 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 = 0.753 (BCF = 5.66) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 6.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+010 hours (6.669E+008 days) Half-Life from Model Lake : 1.746E+011 hours (7.275E+009 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000455 0.265 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.185 8.1e+003 0 Persistence Time: 1.68e+003 hr
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