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2-Methyl-2-propanyl [2-(5-{[2-(dimethylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CC(C)(C)OC(=O)NCCc1nnc(o1)SCC(=O)N(C)C
InChI=1S/C13H22N4O4S/c1-13(2,3)21-11(19)14-7-6-9-15-16-12(20-9)22-8-10(18)17(4)5/h6-8H2,1-5H3,(H,14,19)
AIUGYWQSVRYOCZ-UHFFFAOYSA-N
CSID:576303, http://www.chemspider.com/Chemical-Structure.576303.html (accessed 16:30, May 23, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.46 (Adapted Stein & Brown method) Melting Pt (deg C): 192.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-009 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 271.1 log Kow used: 0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.557E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -13.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7507 Biowin2 (Non-Linear Model) : 0.7051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0811 (months ) Biowin4 (Primary Survey Model) : 3.5481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0749 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5337 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): 4.53E-005 Pa (3.4E-007 mm Hg) Log Koa (Koawin est ): 13.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0662 Octanol/air (Koa) model: 24.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.705 Mackay model : 0.841 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5459 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 720.4 Log Koc: 2.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.528E-006 L/mol-sec Kb Half-Life at pH 8: 2917.373 years Kb Half-Life at pH 7: 2.917E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.20 (estimated) Volatilization from Water: Henry LC: 3.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.715E+012 hours (1.131E+011 days) Half-Life from Model Lake : 2.962E+013 hours (1.234E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.95e-008 6.66 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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