Try beta.chemspider
- Double-bond stereo
3-[(2Z)-4-(3,4-Dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl]-1-propanol
Cc1ccc(cc1C)c2cs/c(=N\c3cccc(c3)C(F)(F)F)/n2CCCO
InChI=1S/C21H21F3N2OS/c1-14-7-8-16(11-15(14)2)19-13-28-20(26(19)9-4-10-27)25-18-6-3-5-17(12-18)21(22,23)24/h3,5-8,11-13,27H,4,9-10H2,1-2H3/b25-20-
LSJDVJNYVIVQNT-QQTULTPQSA-N
CSID:4339505, http://www.chemspider.com/Chemical-Structure.4339505.html (accessed 21:47, May 28, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.66 (Adapted Stein & Brown method) Melting Pt (deg C): 202.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 8.33E-010 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): 2.403 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.470E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -10.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3017 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7982 (months ) Biowin4 (Primary Survey Model) : 2.9793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0111 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4383 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): 1.11E-007 Pa (8.33E-010 mm Hg) Log Koa (Koawin est ): 15.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27 Octanol/air (Koa) model: 920 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.6664 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.288E+005 Log Koc: 5.799 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 = 2.323 (BCF = 210.1) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 3.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.074E+009 hours (1.281E+008 days) Half-Life from Model Lake : 3.353E+010 hours (1.397E+009 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00218 2.67 1000 Water 7.09 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 13 1.3e+004 0 Persistence Time: 3.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight