Try beta.chemspider
4-(4-Butylphenyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCCCc1ccc(cc1)n2c(nnc2S)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C21H25N3O3S/c1-5-6-7-14-8-10-16(11-9-14)24-20(22-23-21(24)28)15-12-17(25-2)19(27-4)18(13-15)26-3/h8-13H,5-7H2,1-4H3,(H,23,28)
BCLZNZHBGMNTSH-UHFFFAOYSA-N
CSID:1298035, http://www.chemspider.com/Chemical-Structure.1298035.html (accessed 08:02, May 10, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.41 (Adapted Stein & Brown method) Melting Pt (deg C): 253.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 0.01082 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -8.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3263 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3112 (weeks-months) Biowin4 (Primary Survey Model) : 3.9087 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3300 Biowin6 (MITI Non-Linear Model): 0.0678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4761 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 14.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 215 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 = 269.3668 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.590 Min 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 : 3.788E+004 Log Koc: 4.578 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 = 4.218 (BCF = 1.653e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 6.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+007 hours (7.129E+005 days) Half-Life from Model Lake : 1.866E+008 hours (7.777E+006 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.0154 0.953 1000 Water 2.85 900 1000 Soil 32 1.8e+003 1000 Sediment 65.1 8.1e+003 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight