5-(Isopropylsulfanyl)-10-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CC1CCc2c(c3c4ncnn4c(nc3s2)SC(C)C)C1
InChI=1S/C15H18N4S2/c1-8(2)20-15-18-14-12(13-16-7-17-19(13)15)10-6-9(3)4-5-11(10)21-14/h7-9H,4-6H2,1-3H3
USJNXLVNUSYXGQ-UHFFFAOYSA-N
CSID:3040286, http://www.chemspider.com/Chemical-Structure.3040286.html (accessed 11:22, Apr 16, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.10 (Adapted Stein & Brown method) Melting Pt (deg C): 192.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-009 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 0.0203 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -7.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7053 Biowin2 (Non-Linear Model) : 0.4112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3457 (weeks-months) Biowin4 (Primary Survey Model) : 3.2512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3557 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0119 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): 4.63E-005 Pa (3.47E-007 mm Hg) Log Koa (Koawin est ): 13.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0648 Octanol/air (Koa) model: 2.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.701 Mackay model : 0.838 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4590 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.11E+005 Log Koc: 5.045 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 = 3.414 (BCF = 2596) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 5.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.061E+006 hours (8.587E+004 days) Half-Life from Model Lake : 2.248E+007 hours (9.367E+005 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0102 3.81 1000 Water 6.56 900 1000 Soil 62.8 1.8e+003 1000 Sediment 30.6 8.1e+003 0 Persistence Time: 2.44e+003 hr
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