Try beta.chemspider
- Double-bond stereo
(4E,6E,10Z)-1-(2-Methoxyphenyl)-4-methyl-11-(3,4,5-trimethoxyphenyl)-4,6,10-undecatrien-1-ol
O(c1cc(cc(OC)c1OC)\C=C/CC\C=C\C=C(/C)CCC(O)c2ccccc2OC)C
InChI=1S/C28H36O5/c1-21(17-18-24(29)23-15-11-12-16-25(23)30-2)13-9-7-6-8-10-14-22-19-26(31-3)28(33-5)27(20-22)32-4/h7,9-16,19-20,24,29H,6,8,17-18H2,1-5H3/b9-7+,14-10-,21-13+
UXJCIPFVLSTCNZ-UEWFFGJUSA-N
CSID:8358048, http://www.chemspider.com/Chemical-Structure.8358048.html (accessed 01:45, May 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.77 (Adapted Stein & Brown method) Melting Pt (deg C): 231.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-014 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 0.003896 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.154E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -10.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2184 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1265 (months ) Biowin4 (Primary Survey Model) : 3.6327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5779 Biowin6 (MITI Non-Linear Model): 0.2134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4799 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): 1.04E-009 Pa (7.83E-012 mm Hg) Log Koa (Koawin est ): 17.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+003 Octanol/air (Koa) model: 5.31E+004 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 = 463.2056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 470.8056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 16.626 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.357 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 106.824997 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 113.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 15.448 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.520 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.199E+006 Log Koc: 6.342 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 = 4.002 (BCF = 1.006e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 1.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.36E+008 hours (3.483E+007 days) Half-Life from Model Lake : 9.12E+009 hours (3.8E+008 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00182 0.176 1000 Water 1.53 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.59e+003 hr
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