Try beta.chemspider
3-[(2-Chlorobenzyl)sulfanyl]-5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole
c1ccc(cc1)n2c(nnc2SCc3ccccc3Cl)COc4ccc(cc4)C5CCCCC5
InChI=1S/C28H28ClN3OS/c29-26-14-8-7-11-23(26)20-34-28-31-30-27(32(28)24-12-5-2-6-13-24)19-33-25-17-15-22(16-18-25)21-9-3-1-4-10-21/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2
LRIGFVMVOUISOG-UHFFFAOYSA-N
CSID:1487588, http://www.chemspider.com/Chemical-Structure.1487588.html (accessed 00:16, Jul 7, 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) = 9.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.56 (Adapted Stein & Brown method) Melting Pt (deg C): 263.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-013 (Modified Grain method) Subcooled liquid VP: 4.15E-011 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): 1.396e-005 log Kow used: 9.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5267e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.619E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.10 (KowWin est) Log Kaw used: -11.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.2073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7986 (months ) Biowin4 (Primary Survey Model) : 2.9888 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4601 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1067 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): 5.53E-009 Pa (4.15E-011 mm Hg) Log Koa (Koawin est ): 20.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 542 Octanol/air (Koa) model: 8.15E+007 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 = 54.0187 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.376 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 : 7.949E+008 Log Koc: 8.900 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 = 1.929 (BCF = 85) log Kow used: 9.10 (estimated) Volatilization from Water: Henry LC: 9.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+010 hours (5.819E+008 days) Half-Life from Model Lake : 1.524E+011 hours (6.349E+009 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00651 4.75 1000 Water 1.18 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 58.5 1.3e+004 0 Persistence Time: 5.96e+003 hr
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