Try beta.chemspider
1-(4-Methylbenzyl)-5-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazole
Cc1ccc(cc1)Cn2c(ncn2)SCc3ccc(cc3)C
InChI=1S/C18H19N3S/c1-14-3-7-16(8-4-14)11-21-18(19-13-20-21)22-12-17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3
ZFMMVAAIAQZPNN-UHFFFAOYSA-N
CSID:588020, http://www.chemspider.com/Chemical-Structure.588020.html (accessed 07:57, Apr 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.04 (Adapted Stein & Brown method) Melting Pt (deg C): 182.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.2453 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.100E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -6.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.4425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3657 (weeks-months) Biowin4 (Primary Survey Model) : 3.2642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1629 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7810 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): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 11.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5390 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.064E+006 Log Koc: 6.315 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 = 3.487 (BCF = 3072) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 7.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.366E+005 hours (5691 days) Half-Life from Model Lake : 1.49E+006 hours (6.209E+004 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.0553 11.9 1000 Water 6.18 900 1000 Soil 58.6 1.8e+003 1000 Sediment 35.2 8.1e+003 0 Persistence Time: 2.44e+003 hr
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