- Double-bond stereo
(8Z)-2,15-Dioxapentacyclo[22.2.2.1~3,7~.1~10,14~.0~16,21~]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodecaene-4,5,17-triol
c1cc/2cc(c1)Oc3c(cccc3O)CCC4C=CC(C=C4)Oc5cc(cc(c5O)O)/C=C2
InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-8,10-11,13-18,22,29-31H,9,12H2/b8-7-
AZIYOMYZWLGWRM-FPLPWBNLSA-N
CSID:4943464, http://www.chemspider.com/Chemical-Structure.4943464.html (accessed 19:15, Jun 1, 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.71 (Adapted Stein & Brown method) Melting Pt (deg C): 268.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-016 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.0001728 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.080E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -17.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2038 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2038 (months ) Biowin4 (Primary Survey Model) : 3.4170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0848 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0286 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): 2.03E-011 Pa (1.52E-013 mm Hg) Log Koa (Koawin est ): 24.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+005 Octanol/air (Koa) model: 1.36E+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 = 386.4021 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.930 Min Ozone Reaction: OVERALL Ozone Rate Constant = 65.199997 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.310 Min 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 : 3.255E+008 Log Koc: 8.513 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 = 4.028 (BCF = 1.067e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 1.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.493E+015 hours (3.122E+014 days) Half-Life from Model Lake : 8.174E+016 hours (3.406E+015 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 3.93e-006 0.258 1000 Water 1.19 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 6.21e+003 hr
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