Try beta.chemspider
9-(2-Methyl-2-propanyl)-2-(1-methyl-1H-pyrazol-3-yl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)c5ccn(n5)C)C1
InChI=1S/C19H22N6S/c1-19(2,3)11-5-6-12-14(9-11)26-18-15(12)17-21-16(23-25(17)10-20-18)13-7-8-24(4)22-13/h7-8,10-11H,5-6,9H2,1-4H3
YUEGABLNCODOQK-UHFFFAOYSA-N
CSID:4047859, http://www.chemspider.com/Chemical-Structure.4047859.html (accessed 07:45, May 29, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.67 (Adapted Stein & Brown method) Melting Pt (deg C): 216.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-010 (Modified Grain method) Subcooled liquid VP: 1.75E-008 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): 0.281 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.763E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -9.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3891 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1772 (months ) Biowin4 (Primary Survey Model) : 3.1655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2126 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4233 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): 2.33E-006 Pa (1.75E-008 mm Hg) Log Koa (Koawin est ): 14.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 34.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.5834 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.283E+005 Log Koc: 5.108 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 = 3.126 (BCF = 1336) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.834E+007 hours (2.848E+006 days) Half-Life from Model Lake : 7.456E+008 hours (3.107E+007 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00255 0.254 1000 Water 7.59 1.44e+003 1000 Soil 70.7 2.88e+003 1000 Sediment 21.7 1.3e+004 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight