Try beta.chemspider
N'-Hydroxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide
Cc1nc(cs1)COc2ccc(cc2)C(=NO)N
InChI=1S/C12H13N3O2S/c1-8-14-10(7-18-8)6-17-11-4-2-9(3-5-11)12(13)15-16/h2-5,7,16H,6H2,1H3,(H2,13,15)
QHRPKGPTUYZTBY-UHFFFAOYSA-N
CSID:2058570, http://www.chemspider.com/Chemical-Structure.2058570.html (accessed 23:54, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.04 (Adapted Stein & Brown method) Melting Pt (deg C): 173.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-010 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 586.8 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 480.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.716E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -14.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8088 Biowin2 (Non-Linear Model) : 0.8904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4843 (weeks-months) Biowin4 (Primary Survey Model) : 3.4764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1509 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1578 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): 4.51E-006 Pa (3.38E-008 mm Hg) Log Koa (Koawin est ): 16.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.666 Octanol/air (Koa) model: 2.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8955 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.256 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.982E+004 Log Koc: 4.475 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 = 0.680 (BCF = 4.791) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.885E+012 hours (2.869E+011 days) Half-Life from Model Lake : 7.51E+013 hours (3.129E+012 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 4.63e-008 4.51 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight