Try beta.chemspider
- Double-bond stereo
3,3'-[(5Z,8Z)-5,8-Hexadecadiene-1,16-diyl]di(1,2-benzenediol)
c1cc(c(c(c1)O)O)CCCCCCC/C=C\C/C=C\CCCCc2cccc(c2O)O
InChI=1S/C28H38O4/c29-25-21-15-19-23(27(25)31)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-24-20-16-22-26(30)28(24)32/h1-2,5,7,15-16,19-22,29-32H,3-4,6,8-14,17-18H2/b2-1-,7-5-
QSKMIIVRMKYVQQ-PQZOIKATSA-N
CSID:4476423, http://www.chemspider.com/Chemical-Structure.4476423.html (accessed 23:33, Apr 25, 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) = 9.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.80 (Adapted Stein & Brown method) Melting Pt (deg C): 260.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 8.198e-005 log Kow used: 9.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2775e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-018 atm-m3/mole Group Method: 3.70E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.222E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.26 (KowWin est) Log Kaw used: -15.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1113 Biowin2 (Non-Linear Model) : 0.8276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3057 (weeks-months) Biowin4 (Primary Survey Model) : 3.2366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1210 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3086 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): 6.63E-011 Pa (4.97E-013 mm Hg) Log Koa (Koawin est ): 25.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53E+004 Octanol/air (Koa) model: 3.58E+012 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 = 242.8030 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 258.0030 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.529 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.849 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (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 : 8.203E+008 Log Koc: 8.914 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 = 0.500 (BCF = 3.162) log Kow used: 9.26 (estimated) Volatilization from Water: Henry LC: 3.7E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.314E+015 hours (1.381E+014 days) Half-Life from Model Lake : 3.615E+016 hours (1.506E+015 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 3.95e-006 0.529 1000 Water 1.58 900 1000 Soil 40.1 1.8e+003 1000 Sediment 58.3 8.1e+003 0 Persistence Time: 4.1e+003 hr
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