Try beta.chemspider
3-Isopropyl-5-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
Cc1ccccc1CSc2nnc(n2N)C(C)C
InChI=1S/C13H18N4S/c1-9(2)12-15-16-13(17(12)14)18-8-11-7-5-4-6-10(11)3/h4-7,9H,8,14H2,1-3H3
SBCWGMFGGKGPSX-UHFFFAOYSA-N
CSID:1289071, http://www.chemspider.com/Chemical-Structure.1289071.html (accessed 00:22, May 14, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.07 (Adapted Stein & Brown method) Melting Pt (deg C): 164.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-007 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 39.22 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 368.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.826E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7320 Biowin2 (Non-Linear Model) : 0.6076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4697 (weeks-months) Biowin4 (Primary Survey Model) : 3.3321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0587 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1653 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): 0.00117 Pa (8.76E-006 mm Hg) Log Koa (Koawin est ): 12.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00257 Octanol/air (Koa) model: 0.845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0849 Mackay model : 0.17 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9973 E-12 cm3/molecule-sec Half-Life = 0.669 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.023 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.556E+005 Log Koc: 5.192 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 = 1.745 (BCF = 55.54) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.032E+007 hours (3.763E+006 days) Half-Life from Model Lake : 9.853E+008 hours (4.106E+007 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 8.86e-005 16 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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