Try beta.chemspider
2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CCn1c(cc(c1C)C(=O)CSc2[nH]nc(n2)N)C
InChI=1S/C12H17N5OS/c1-4-17-7(2)5-9(8(17)3)10(18)6-19-12-14-11(13)15-16-12/h5H,4,6H2,1-3H3,(H3,13,14,15,16)
LJLQLHTWLKBMLU-UHFFFAOYSA-N
CSID:10829360, http://www.chemspider.com/Chemical-Structure.10829360.html (accessed 23:49, May 12, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.22 (Adapted Stein & Brown method) Melting Pt (deg C): 201.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 110.9 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.303E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -14.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4970 Biowin2 (Non-Linear Model) : 0.1030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2747 (weeks-months) Biowin4 (Primary Survey Model) : 3.1770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7002 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.3163 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2495 Log Koc: 3.397 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 = 0.411 (BCF = 2.574) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.021E+012 hours (3.342E+011 days) Half-Life from Model Lake : 8.75E+013 hours (3.646E+012 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.13e-008 1.65 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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