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- Double-bond stereo
- 3 of 3 defined stereocentres
2-{(E)-Chloro[(2S,4aS,8aS)-2,5,5,8a-tetramethyloctahydro-1(2H)-naphthalenylidene]methyl}-6-methoxy-1,4-benzoquinone
O=C\1\C=C(/C(=O)C(/OC)=C/1)\C(\Cl)=C3/[C@]2(CCCC([C@@H]2CC[C@@H]3C)(C)C)C
InChI=1S/C22H29ClO3/c1-13-7-8-17-21(2,3)9-6-10-22(17,4)18(13)19(23)15-11-14(24)12-16(26-5)20(15)25/h11-13,17H,6-10H2,1-5H3/b19-18+/t13-,17-,22-/m0/s1
UTEDSHZVBRFFFK-YEQBPAHFSA-N
CSID:8937434, http://www.chemspider.com/Chemical-Structure.8937434.html (accessed 13:37, May 4, 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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.74 (Adapted Stein & Brown method) Melting Pt (deg C): 188.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.01159 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -6.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2448 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7152 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1020 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9541 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 13.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 2.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7307 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.627895 E-17 cm3/molecule-sec Half-Life = 0.704 Days (at 7E11 mol/cm3) Half-Life = 16.895 Hrs Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2018 Log Koc: 3.305 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 = 4.317 (BCF = 2.075e+004) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 7.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+005 hours (6033 days) Half-Life from Model Lake : 1.58E+006 hours (6.583E+004 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.0081 5.04 1000 Water 0.883 4.32e+003 1000 Soil 50.6 8.64e+003 1000 Sediment 48.5 3.89e+004 0 Persistence Time: 1.23e+004 hr
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