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- Double-bond stereo
4-[(E)-2-{2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxyphenyl}vinyl]-3-(3-methyl-2-buten-1-yl)-1,2-benzenediol
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)/C=C/C2=C(C(=C(C=C2)O)O)CC=C(C)C)/C)C
InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+
LZRXMBPDNILKDO-ZVBRSKEYSA-N
CSID:8541870, http://www.chemspider.com/Chemical-Structure.8541870.html (accessed 18:53, May 21, 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) = 9.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.04 (Adapted Stein & Brown method) Melting Pt (deg C): 264.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-016 (Modified Grain method) Subcooled liquid VP: 2.6E-013 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): 3.619e-005 log Kow used: 9.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.949E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.61 (KowWin est) Log Kaw used: -16.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1066 Biowin2 (Non-Linear Model) : 0.8064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2836 (weeks-months) Biowin4 (Primary Survey Model) : 3.2222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3123 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1798 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): 3.47E-011 Pa (2.6E-013 mm Hg) Log Koa (Koawin est ): 26.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+004 Octanol/air (Koa) model: 3.1E+013 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 = 522.5057 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 530.1057 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 14.739 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 14.528 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 141.600006 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 154.199997 E-17 cm3/molecule-sec [Trans-] Half-Life = 11.654 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.702 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.065E+008 Log Koc: 8.907 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 = 1.240 (BCF = 17.37) log Kow used: 9.61 (estimated) Volatilization from Water: Henry LC: 7.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+015 hours (6.565E+013 days) Half-Life from Model Lake : 1.719E+016 hours (7.162E+014 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 1.63e-005 0.139 1000 Water 1.59 900 1000 Soil 40 1.8e+003 1000 Sediment 58.4 8.1e+003 0 Persistence Time: 4.09e+003 hr
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