Try beta.chemspider
4-(4-Benzylphenyl)-1,3-thiazol-2-amine
c1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N
InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
XYDVHKCVOMGRSY-UHFFFAOYSA-N
CSID:2997599, http://www.chemspider.com/Chemical-Structure.2997599.html (accessed 03:13, Apr 27, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.22 (Adapted Stein & Brown method) Melting Pt (deg C): 179.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 2.204 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.786E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5697 Biowin2 (Non-Linear Model) : 0.4245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4228 (weeks-months) Biowin4 (Primary Survey Model) : 3.2914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2115 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2996 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 14.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 26.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8906 E-12 cm3/molecule-sec Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.26E+004 Log Koc: 4.797 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 = 2.852 (BCF = 710.6) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 9.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+008 hours (4.3E+006 days) Half-Life from Model Lake : 1.126E+009 hours (4.69E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.000118 18.5 1000 Water 9.69 900 1000 Soil 81 1.8e+003 1000 Sediment 9.33 8.1e+003 0 Persistence Time: 2.03e+003 hr
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