Try beta.chemspider
- 3 of 3 defined stereocentres
(5S,6S,7S)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-ol
C[C@H]1Cc2cc3c(c(c2-c4c(cc(c(c4OC)OC)OC)[C@H]([C@H]1C)O)OC)OCO3
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1
GWDFJIBHVSYXQL-ZKTNFTSUSA-N
CSID:4476002, http://www.chemspider.com/Chemical-Structure.4476002.html (accessed 23:15, Apr 25, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.64 (Adapted Stein & Brown method) Melting Pt (deg C): 220.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-013 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 50.09 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.176E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -14.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0744 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0624 (months ) Biowin4 (Primary Survey Model) : 3.6822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6070 Biowin6 (MITI Non-Linear Model): 0.1760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8036 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): 7.71E-009 Pa (5.78E-011 mm Hg) Log Koa (Koawin est ): 16.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 1E+004 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 = 221.3513 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.445E+004 Log Koc: 4.160 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 = 1.272 (BCF = 18.73) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 2.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.513E+012 hours (2.297E+011 days) Half-Life from Model Lake : 6.014E+013 hours (2.506E+012 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 2.73e-005 1.16 1000 Water 14 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.135 1.3e+004 0 Persistence Time: 2.41e+003 hr
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