Try beta.chemspider
2-(4-Cyclohexylphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
Cc1ccc(cc1NC(=O)COc2ccc(cc2)C3CCCCC3)c4nn5c(nnc5s4)C
InChI=1S/C25H27N5O2S/c1-16-8-9-20(24-29-30-17(2)27-28-25(30)33-24)14-22(16)26-23(31)15-32-21-12-10-19(11-13-21)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3,(H,26,31)
RMYDKVTTYVUSDP-UHFFFAOYSA-N
CSID:12900353, http://www.chemspider.com/Chemical-Structure.12900353.html (accessed 14:55, Jun 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.30 (Adapted Stein & Brown method) Melting Pt (deg C): 306.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-016 (Modified Grain method) Subcooled liquid VP: 1.54E-013 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): 0.01179 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.564E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -15.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0339 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8422 (months ) Biowin4 (Primary Survey Model) : 3.2587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0605 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6208 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): 2.05E-011 Pa (1.54E-013 mm Hg) Log Koa (Koawin est ): 21.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+005 Octanol/air (Koa) model: 3.48E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8155 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.297E+005 Log Koc: 5.968 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 = 3.834 (BCF = 6821) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.387E+013 hours (3.911E+012 days) Half-Life from Model Lake : 1.024E+015 hours (4.267E+013 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.000489 3.18 1000 Water 2.69 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 45.3 1.3e+004 0 Persistence Time: 5.01e+003 hr
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