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2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
C1CCC(CC1)(C#N)NC(=O)CSc2nnc(s2)N
InChI=1S/C11H15N5OS2/c12-7-11(4-2-1-3-5-11)14-8(17)6-18-10-16-15-9(13)19-10/h1-6H2,(H2,13,15)(H,14,17)
DSJGZDLBZBBTSM-UHFFFAOYSA-N
CSID:4005809, http://www.chemspider.com/Chemical-Structure.4005809.html (accessed 01:46, Jul 6, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.55 (Adapted Stein & Brown method) Melting Pt (deg C): 236.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-009 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): 1705 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3568e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.586E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -18.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7054 Biowin2 (Non-Linear Model) : 0.9235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0583 (months ) Biowin4 (Primary Survey Model) : 3.2971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0837 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9179 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 19.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 7.62E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2291 E-12 cm3/molecule-sec Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.702 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.13 Log Koc: 1.383 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 = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 4.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+017 hours (1.041E+016 days) Half-Life from Model Lake : 2.726E+018 hours (1.136E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 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 4.7e-011 19.4 1000 Water 46 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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