Try beta.chemspider
Methyl 3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)propanoate
Cc1nnc(s1)NC(=O)CSCCC(=O)OC
InChI=1S/C9H13N3O3S2/c1-6-11-12-9(17-6)10-7(13)5-16-4-3-8(14)15-2/h3-5H2,1-2H3,(H,10,12,13)
VOVSGYBOYDCYQN-UHFFFAOYSA-N
CSID:3301531, http://www.chemspider.com/Chemical-Structure.3301531.html (accessed 10:01, Apr 26, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.33 (Adapted Stein & Brown method) Melting Pt (deg C): 196.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 5608 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.932E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -14.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0555 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months) Biowin4 (Primary Survey Model) : 3.8163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5535 Biowin6 (MITI Non-Linear Model): 0.3832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0667 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 15.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 336 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5344 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.9 Log Koc: 1.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 6.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.461E+013 hours (6.087E+011 days) Half-Life from Model Lake : 1.594E+014 hours (6.641E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.33e-009 14.6 1000 Water 44 900 1000 Soil 55.9 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight