Try beta.chemspider
- 2 of 4 defined stereocentres
(7aR,13aR)-2,6,7a-Trihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one
CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C
InChI=1S/C24H26O10/c1-23(2)22(27)20(31-5)18-15(34-23)7-11(25)17-19(18)33-16-9-32-12-8-14(30-4)13(29-3)6-10(12)24(16,28)21(17)26/h6-8,16,20,22,25,27-28H,9H2,1-5H3/t16-,20?,22?,24-/m1/s1
RTUABMSWXKMPKI-JIEJDMOWSA-N
CSID:9937202, http://www.chemspider.com/Chemical-Structure.9937202.html (accessed 02:42, Jul 2, 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) = -0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.56 (Adapted Stein & Brown method) Melting Pt (deg C): 273.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-018 (Modified Grain method) Subcooled liquid VP: 7.88E-016 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): 1056 log Kow used: -0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 461.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.513E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.01 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1683 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8235 (months ) Biowin4 (Primary Survey Model) : 3.2951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5477 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8604 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): 1.05E-013 Pa (7.88E-016 mm Hg) Log Koa (Koawin est ): 15.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86E+007 Octanol/air (Koa) model: 321 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 = 655.6582 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.746 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.737500 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.825 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 : 10 Log Koc: 1.000 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: -0.01 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.969E+013 hours (2.904E+012 days) Half-Life from Model Lake : 7.602E+014 hours (3.168E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0214 0.344 1000 Water 55.1 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 737 hr
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