Try beta.chemspider
- Double-bond stereo
(2E,4E,6Z,8E)-7-Iodo-3-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol
I/C(=C\C=C\C(=C\CO)C)/C=C/C1=C(/CCCC1(C)C)C
InChI=1S/C19H27IO/c1-15(12-14-21)7-5-9-17(20)10-11-18-16(2)8-6-13-19(18,3)4/h5,7,9-12,21H,6,8,13-14H2,1-4H3/b7-5+,11-10+,15-12+,17-9-
JSFHOQYNVUGVDJ-SUKKFFJRSA-N
CSID:8748310, http://www.chemspider.com/Chemical-Structure.8748310.html (accessed 06:37, May 14, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.38 (Adapted Stein & Brown method) Melting Pt (deg C): 147.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-009 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 0.001847 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.711E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -3.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5327 Biowin2 (Non-Linear Model) : 0.0372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2668 (weeks-months) Biowin4 (Primary Survey Model) : 3.2491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0968 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4589 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 11.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 0.0499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.6820 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.784 Min Ozone Reaction: OVERALL Ozone Rate Constant = 47.985901 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.390 Min Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.102E+004 Log Koc: 4.042 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 = 3.588 (BCF = 3870) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 9.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 127.1 hours (5.298 days) Half-Life from Model Lake : 1554 hours (64.77 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00524 0.344 1000 Water 1.93 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.1e+003 hr
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