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- Double-bond stereo
(5E)-5-(4-Isopropylbenzylidene)-2-[(2E)-2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazino]-1,3-thiazol-4(5H)-one
CC(C)c1ccc(cc1)/C=C/2\C(=O)N=C(S2)N/N=C/3\CC4CCC3(C4(C)C)C
InChI=1S/C23H29N3OS/c1-14(2)16-8-6-15(7-9-16)12-18-20(27)24-21(28-18)26-25-19-13-17-10-11-23(19,5)22(17,3)4/h6-9,12,14,17H,10-11,13H2,1-5H3,(H,24,26,27)/b18-12+,25-19+
PFCOYQMSNQEBGY-DOPVGSCVSA-N
CSID:10012482, http://www.chemspider.com/Chemical-Structure.10012482.html (accessed 06:04, Jun 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.02 (Adapted Stein & Brown method) Melting Pt (deg C): 220.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.003696 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -9.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2460 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8259 (months ) Biowin4 (Primary Survey Model) : 2.9016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2264 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0874 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 16.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 2.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4323 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.308E+007 Log Koc: 7.520 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 = 4.661 (BCF = 4.581e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 2.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.361E+008 hours (1.817E+007 days) Half-Life from Model Lake : 4.758E+009 hours (1.982E+008 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.000693 2.04 1000 Water 1.32 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 6.03e+003 hr
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