Try beta.chemspider
- Double-bond stereo
2-[(10Z,13E,15E)-10,13,15-Heptadecatrien-1-yl]-1,4-benzenediol
C/C=C/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h2-5,7-8,18-20,24-25H,6,9-17H2,1H3/b3-2+,5-4+,8-7-
OILIDQCJCUQAGV-YCLNNTPMSA-N
CSID:9899675, http://www.chemspider.com/Chemical-Structure.9899675.html (accessed 03:32, May 6, 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) = 8.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.15 (Adapted Stein & Brown method) Melting Pt (deg C): 187.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-010 (Modified Grain method) Subcooled liquid VP: 6.44E-009 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): 0.0008097 log Kow used: 8.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-009 atm-m3/mole Group Method: 3.01E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.069E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.79 (KowWin est) Log Kaw used: -6.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9792 Biowin2 (Non-Linear Model) : 0.9155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.6335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2728 Biowin6 (MITI Non-Linear Model): 0.1097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0151 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): 8.59E-007 Pa (6.44E-009 mm Hg) Log Koa (Koawin est ): 15.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49 Octanol/air (Koa) model: 1.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9501 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 276.5501 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.634 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.847 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.672 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 31.735 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.348E+007 Log Koc: 7.130 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 = 0.854 (BCF = 7.149) log Kow used: 8.79 (estimated) Volatilization from Water: Henry LC: 3.01E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.6E+006 hours (1.5E+005 days) Half-Life from Model Lake : 3.927E+007 hours (1.636E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0137 0.373 1000 Water 3.72 360 1000 Soil 28.6 720 1000 Sediment 67.6 3.24e+003 0 Persistence Time: 1.25e+003 hr
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