Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3E,5E,7E)-8-[(1R,4R)-4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl]-6-methyl-3,5,7-octatrien-2-one
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=O)C)/C)(C)C)O
InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1
VFISUJDCZMSIKT-QNPHLTMISA-N
CSID:9577992, http://www.chemspider.com/Chemical-Structure.9577992.html (accessed 02:11, Jul 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.98 (Adapted Stein & Brown method) Melting Pt (deg C): 120.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 4.128 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.041E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -6.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5985 Biowin2 (Non-Linear Model) : 0.1250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5181 (weeks-months) Biowin4 (Primary Survey Model) : 3.4056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3261 Biowin6 (MITI Non-Linear Model): 0.0515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6374 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 11.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.0252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.668 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.5455 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 310.3595 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.287 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.814 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 77.458755 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 77.695000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.305 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 21.240 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 574 Log Koc: 2.759 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 = 3.025 (BCF = 1058) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.878E+004 hours (2449 days) Half-Life from Model Lake : 6.414E+005 hours (2.672E+004 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.00863 0.25 1000 Water 12.9 900 1000 Soil 66.4 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 1.34e+003 hr
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