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2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]guanidine
c1cc(ccc1c2csc(n2)N=C(N)N)Cl
InChI=1S/C10H9ClN4S/c11-7-3-1-6(2-4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,(H4,12,13,14,15)
YWOBYKMDDDYFTG-UHFFFAOYSA-N
CSID:3013855, http://www.chemspider.com/Chemical-Structure.3013855.html (accessed 11:26, May 13, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.35 (Adapted Stein & Brown method) Melting Pt (deg C): 164.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-007 (Modified Grain method) Subcooled liquid VP: 7.71E-006 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): 152.7 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.39e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.185E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -13.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4448 Biowin2 (Non-Linear Model) : 0.0694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4341 (weeks-months) Biowin4 (Primary Survey Model) : 3.3178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0076 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0433 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): 0.00103 Pa (7.71E-006 mm Hg) Log Koa (Koawin est ): 17.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00292 Octanol/air (Koa) model: 6.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0954 Mackay model : 0.189 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9548 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.764E+004 Log Koc: 4.442 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 = 2.170 (BCF = 147.9) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 5.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783E+012 hours (7.429E+010 days) Half-Life from Model Lake : 1.945E+013 hours (8.105E+011 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 4.33e-009 5.71 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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