- Double-bond stereo
- 3 of 3 defined stereocentres
(2-Chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenoxy)acetic acid
Cc1c(c(c(c(c1Cl)OCC(=O)O)C/C=C(\C)/C=C/[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O)C=O
InChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25+/m1/s1
YRRAKQFQGINEPT-KPKJWKMQSA-N
CSID:4943435, http://www.chemspider.com/Chemical-Structure.4943435.html (accessed 10:33, Dec 6, 2023)
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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.82 (Adapted Stein & Brown method) Melting Pt (deg C): 260.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-014 (Modified Grain method) Subcooled liquid VP: 5.15E-012 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): 0.008895 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.451E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -11.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8820 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9703 (months ) Biowin4 (Primary Survey Model) : 3.4007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4981 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8918 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): 6.87E-010 Pa (5.15E-012 mm Hg) Log Koa (Koawin est ): 19.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+003 Octanol/air (Koa) model: 2.65E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.3471 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.896 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5269 Log Koc: 3.722 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 = 1.000 (BCF = 10) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 3.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.852E+010 hours (1.605E+009 days) Half-Life from Model Lake : 4.203E+011 hours (1.751E+010 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00339 0.391 1000 Water 1.48 1.44e+003 1000 Soil 32.3 2.88e+003 1000 Sediment 66.2 1.3e+004 0 Persistence Time: 4.79e+003 hr
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