Try beta.chemspider
N-(3,4-Dimethoxybenzyl)-2-{[3-(2-methyl-2-propanyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl}acetamide
CC(C)(C)c1c(=O)n2c(nn1)sc(n2)SCC(=O)NCc3ccc(c(c3)OC)OC
InChI=1S/C19H23N5O4S2/c1-19(2,3)15-16(26)24-17(22-21-15)30-18(23-24)29-10-14(25)20-9-11-6-7-12(27-4)13(8-11)28-5/h6-8H,9-10H2,1-5H3,(H,20,25)
RNSCVSLLNHGPKM-UHFFFAOYSA-N
CSID:1909982, http://www.chemspider.com/Chemical-Structure.1909982.html (accessed 05:53, Apr 28, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.43 (Adapted Stein & Brown method) Melting Pt (deg C): 285.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-015 (Modified Grain method) Subcooled liquid VP: 2.57E-012 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): 5.332 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.739E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -16.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8236 Biowin2 (Non-Linear Model) : 0.8899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8232 (months ) Biowin4 (Primary Survey Model) : 3.4054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0201 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3755 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): 3.43E-010 Pa (2.57E-012 mm Hg) Log Koa (Koawin est ): 19.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+003 Octanol/air (Koa) model: 7.28E+006 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 = 72.5754 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs 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 : 1.069E+005 Log Koc: 5.029 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 = 1.508 (BCF = 32.23) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 6.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.028E+015 hours (8.452E+013 days) Half-Life from Model Lake : 2.213E+016 hours (9.22E+014 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 2.27e-006 3.54 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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