Try beta.chemspider
3-(3-Methoxypropyl)-2-(methylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
COCCCn1c(=O)c2c3c(sc2nc1SC)SCCC3
InChI=1S/C14H18N2O2S3/c1-18-7-4-6-16-12(17)10-9-5-3-8-20-13(9)21-11(10)15-14(16)19-2/h3-8H2,1-2H3
FXYSREUVYYTGON-UHFFFAOYSA-N
CSID:11082200, http://www.chemspider.com/Chemical-Structure.11082200.html (accessed 04:55, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.71 (Adapted Stein & Brown method) Melting Pt (deg C): 200.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 13.68 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 810.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.484E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -13.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4468 Biowin2 (Non-Linear Model) : 0.0687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3772 (weeks-months) Biowin4 (Primary Survey Model) : 3.5478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0266 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4303 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 16.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 6.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8519 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1942 Log Koc: 3.288 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 = 1.730 (BCF = 53.72) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.412E+011 hours (3.505E+010 days) Half-Life from Model Lake : 9.176E+012 hours (3.824E+011 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 1.06e-007 5.6 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight