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2-[(2-Isopropyl-5-methylphenoxy)methyl]-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1ccc(c(c1)OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)C(C)C
InChI=1S/C23H26N4OS/c1-14(2)16-10-9-15(3)11-18(16)28-12-20-25-22-21-17-7-5-4-6-8-19(17)29-23(21)24-13-27(22)26-20/h9-11,13-14H,4-8,12H2,1-3H3
WKXICHWEPHTODG-UHFFFAOYSA-N
CSID:3716943, http://www.chemspider.com/Chemical-Structure.3716943.html (accessed 08:11, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.68 (Adapted Stein & Brown method) Melting Pt (deg C): 234.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-012 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.000167 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.146E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.8572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9432 (months ) Biowin4 (Primary Survey Model) : 3.0642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3446 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5909 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 17.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 3.33E+004 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 = 121.7050 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.244E+006 Log Koc: 6.511 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 = 4.594 (BCF = 3.925e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.54E+008 hours (1.892E+007 days) Half-Life from Model Lake : 4.953E+009 hours (2.064E+008 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00364 2.11 1000 Water 1.3 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 5.82e+003 hr
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