Try beta.chemspider
- Double-bond stereo
4-[(1E)-3,7-Dimethyl-3-vinyl-1,6-octadien-1-yl]-1,2-benzenediol
Oc1ccc(\C=C\C(\C=C)(C)CC\C=C(/C)C)cc1O
InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+
ZHKCOGVKHHAUBK-ZRDIBKRKSA-N
CSID:8667831, http://www.chemspider.com/Chemical-Structure.8667831.html (accessed 08:45, Jun 5, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.93 (Adapted Stein & Brown method) Melting Pt (deg C): 145.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.249 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.809E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -7.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6656 Biowin2 (Non-Linear Model) : 0.3175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4979 (weeks-months) Biowin4 (Primary Survey Model) : 3.3807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2597 Biowin6 (MITI Non-Linear Model): 0.0749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2509 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 14.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 29.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.4516 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 202.0516 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.224998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.274998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.984E+005 Log Koc: 5.600 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 = 4.198 (BCF = 1.577e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 4.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.078E+006 hours (8.659E+004 days) Half-Life from Model Lake : 2.267E+007 hours (9.446E+005 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 0.00228 0.423 1000 Water 2.57 900 1000 Soil 40.3 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 3.35e+003 hr
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