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2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
O=C(N(C1CCC(C)CC1)C)CSc2nnc(s2)N
InChI=1S/C12H20N4OS2/c1-8-3-5-9(6-4-8)16(2)10(17)7-18-12-15-14-11(13)19-12/h8-9H,3-7H2,1-2H3,(H2,13,14)
VORNFUQYINIZGA-UHFFFAOYSA-N
CSID:6807320, http://www.chemspider.com/Chemical-Structure.6807320.html (accessed 04:42, Jul 9, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.84 (Adapted Stein & Brown method) Melting Pt (deg C): 202.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 9.37E-008 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): 474.7 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -14.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.3838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3461 (weeks-months) Biowin4 (Primary Survey Model) : 3.5113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0587 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5439 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): 1.25E-005 Pa (9.37E-008 mm Hg) Log Koa (Koawin est ): 16.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 9.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5096 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.22 Log Koc: 1.941 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 = 0.571 (BCF = 3.728) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.573E+013 hours (1.489E+012 days) Half-Life from Model Lake : 3.898E+014 hours (1.624E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 4.24e-009 6.04 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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