Try beta.chemspider
2-(Cyclohexylmethyl)-5-(2-phenylethyl)-1,3,4-thiadiazole
c1ccc(cc1)CCc2nnc(s2)CC3CCCCC3
InChI=1S/C17H22N2S/c1-3-7-14(8-4-1)11-12-16-18-19-17(20-16)13-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2
VXWDEPGVXUSZQK-UHFFFAOYSA-N
CSID:3259289, http://www.chemspider.com/Chemical-Structure.3259289.html (accessed 15:15, May 23, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.19 (Adapted Stein & Brown method) Melting Pt (deg C): 167.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-006 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): 0.4862 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.915E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -4.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9033 Biowin2 (Non-Linear Model) : 0.9221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3636 (weeks-months) Biowin4 (Primary Survey Model) : 3.2338 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1549 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3489 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): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 9.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 0.00217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 0.148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6669 E-12 cm3/molecule-sec Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.354E+004 Log Koc: 4.922 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 = 3.340 (BCF = 2189) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 4.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2020 hours (84.16 days) Half-Life from Model Lake : 2.218E+004 hours (924 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.247 13.1 1000 Water 8.83 900 1000 Soil 56.6 1.8e+003 1000 Sediment 34.3 8.1e+003 0 Persistence Time: 1.77e+003 hr
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