- Double-bond stereo
(2E,6E,10E)-12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyl-2,6,10-dodecatrien-1-yl benzoate
C/C(=C\CC/C(=C/Cc1c(c2ccccc2oc1=O)O)/C)/CC/C=C(\C)/COC(=O)c3ccccc3
InChI=1S/C31H34O5/c1-22(12-10-14-24(3)21-35-30(33)25-15-5-4-6-16-25)11-9-13-23(2)19-20-27-29(32)26-17-7-8-18-28(26)36-31(27)34/h4-8,11,14-19,32H,9-10,12-13,20-21H2,1-3H3/b22-11+,23-19+,24-14+
FBZVXHXOMVZJCO-MHSWHVJLSA-N
CSID:10181970, http://www.chemspider.com/Chemical-Structure.10181970.html (accessed 21:38, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.34 (Adapted Stein & Brown method) Melting Pt (deg C): 280.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-018 (Modified Grain method) Subcooled liquid VP: 5.36E-015 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): 4.192e-005 log Kow used: 8.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9332e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.57 (KowWin est) Log Kaw used: -8.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1511 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5862 (weeks-months) Biowin4 (Primary Survey Model) : 3.7379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5033 Biowin6 (MITI Non-Linear Model): 0.1390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3685 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): 7.15E-013 Pa (5.36E-015 mm Hg) Log Koa (Koawin est ): 17.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E+006 Octanol/air (Koa) model: 2.54E+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 = 309.2926 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.899 Min Ozone Reaction: OVERALL Ozone Rate Constant = 142.649994 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.568 Min 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 : 5.123E+005 Log Koc: 5.709 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 = 2.660 (BCF = 457.2) log Kow used: 8.57 (estimated) Volatilization from Water: Henry LC: 8.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+007 hours (6.115E+005 days) Half-Life from Model Lake : 1.601E+008 hours (6.671E+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 0.00241 0.156 1000 Water 1.91 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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