- 3 of 3 defined stereocentres
(2R,6aS,12aS)-6a-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one
CC(=C)[C@H]1Cc2c(ccc3c2O[C@H]4COc5cc(c(cc5[C@]4(C3=O)O)OC)OC)O1
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1
JFVKWCYZKMUTLH-CGYQNGNCSA-N
CSID:141588, http://www.chemspider.com/Chemical-Structure.141588.html (accessed 20:44, Dec 3, 2023)
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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.96 (Adapted Stein & Brown method) Melting Pt (deg C): 223.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-013 (Modified Grain method) Subcooled liquid VP: 3.44E-011 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): 34.2 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7977 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.042E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0761 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8659 (months ) Biowin4 (Primary Survey Model) : 3.2918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3719 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7553 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): 4.59E-009 Pa (3.44E-011 mm Hg) Log Koa (Koawin est ): 14.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 654 Octanol/air (Koa) model: 29.9 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 = 650.2637 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.843 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.937500 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.515 Hrs 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 : 29.46 Log Koc: 1.469 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 = 1.461 (BCF = 28.94) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.124E+009 hours (3.802E+008 days) Half-Life from Model Lake : 9.954E+010 hours (4.147E+009 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.0077 0.341 1000 Water 15.7 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.255 1.3e+004 0 Persistence Time: 1.69e+003 hr
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