- 3 of 3 defined stereocentres
(2S,6aS,11aS)-2-Isopropenyl-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol
CC(=C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@]4([C@H]3Oc5c4ccc(c5)O)O
InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1
MIYTVBARXCVVHZ-RYGJVYDSSA-N
CSID:10128488, http://www.chemspider.com/Chemical-Structure.10128488.html (accessed 16:10, May 30, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.49 (Adapted Stein & Brown method) Melting Pt (deg C): 199.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-011 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 83.45 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9687 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0465 (months ) Biowin4 (Primary Survey Model) : 3.4086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4436 Biowin6 (MITI Non-Linear Model): 0.1877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2436 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): 1.83E-007 Pa (1.37E-009 mm Hg) Log Koa (Koawin est ): 18.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.4 Octanol/air (Koa) model: 2.9E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.2974 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.660 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.492E+004 Log Koc: 4.174 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 = 2.033 (BCF = 107.8) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 7.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+013 hours (6.097E+011 days) Half-Life from Model Lake : 1.596E+014 hours (6.651E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 3.03e-007 0.794 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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