Try beta.chemspider
5-[(2-Methoxy-5-methylphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione
Cc1ccc(c(c1)Nc2n[nH]c(=S)s2)OC
InChI=1S/C10H11N3OS2/c1-6-3-4-8(14-2)7(5-6)11-9-12-13-10(15)16-9/h3-5H,1-2H3,(H,11,12)(H,13,15)
CAKSBWQTZZGWDD-UHFFFAOYSA-N
CSID:1752111, http://www.chemspider.com/Chemical-Structure.1752111.html (accessed 09:02, Apr 27, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.26 (Adapted Stein & Brown method) Melting Pt (deg C): 194.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-007 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): 685.3 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -8.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5798 Biowin2 (Non-Linear Model) : 0.5817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months) Biowin4 (Primary Survey Model) : 3.3824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0625 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0014 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 10.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 0.00454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 0.266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.9952 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.3 Log Koc: 2.066 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 = 0.670 (BCF = 4.678) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 7.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+007 hours (4.872E+005 days) Half-Life from Model Lake : 1.276E+008 hours (5.315E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0045 1.58 1000 Water 27.6 900 1000 Soil 72.3 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.27e+003 hr
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