Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5aS)-11-[(1Z)-2,3-Dihydroxy-3-methyl-1-buten-1-yl]-3,8,10-trihydroxy-1-methoxy-5,5-dimethyl-5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one
CC1([C@H]2Cc3c(=O)c4c(cc(c(c4oc3-c5c2c(c(cc5OC)O)O1)/C=C(/C(C)(C)O)\O)O)O)C
InChI=1S/C26H26O9/c1-25(2,32)17(30)7-10-13(27)8-14(28)19-21(31)11-6-12-18-20(23(11)34-22(10)19)16(33-5)9-15(29)24(18)35-26(12,3)4/h7-9,12,27-30,32H,6H2,1-5H3/b17-7-/t12-/m0/s1
SANABEXHOAVUFX-MSBCHBQFSA-N
CSID:13082665, http://www.chemspider.com/Chemical-Structure.13082665.html (accessed 08:26, Apr 24, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.56 (Adapted Stein & Brown method) Melting Pt (deg C): 300.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-020 (Modified Grain method) Subcooled liquid VP: 4.15E-017 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): 2.777 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.933E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -22.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1134 Biowin2 (Non-Linear Model) : 0.9684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7661 (months ) Biowin4 (Primary Survey Model) : 3.2339 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5039 Biowin6 (MITI Non-Linear Model): 0.0780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1789 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): 5.53E-015 Pa (4.15E-017 mm Hg) Log Koa (Koawin est ): 26.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+008 Octanol/air (Koa) model: 6.37E+013 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 = 333.0713 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.122 Min Ozone Reaction: OVERALL Ozone Rate Constant = 128.100006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.882 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 : 3006 Log Koc: 3.478 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 = 1.718 (BCF = 52.24) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.6E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.038E+020 hours (3.349E+019 days) Half-Life from Model Lake : 8.769E+021 hours (3.654E+020 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 3.56e-007 0.168 1000 Water 8.17 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.99e+003 hr
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