Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,11S,12S,16S)-1-(3,4,5-Trimethoxyphenyl)-5,7,14,17-tetraoxapentacyclo[9.5.2.0~2,10~.0~4,8~.0~12,16~]octadeca-2(10),3,8-triene-15,18-dione
O=C1OC[C@@H]5[C@H]1[C@@]4(OC(=O)[C@@H]5c3c4cc2OCOc2c3)c6cc(OC)c(OC)c(OC)c6
InChI=1S/C23H20O9/c1-26-16-4-10(5-17(27-2)20(16)28-3)23-13-7-15-14(30-9-31-15)6-11(13)18(21(24)32-23)12-8-29-22(25)19(12)23/h4-7,12,18-19H,8-9H2,1-3H3/t12-,18+,19+,23+/m0/s1
OYTHXOILVAZMDS-DSJDSKLYSA-N
CSID:8846108, http://www.chemspider.com/Chemical-Structure.8846108.html (accessed 20:31, May 12, 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) = -1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.75 (Adapted Stein & Brown method) Melting Pt (deg C): 254.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-013 (Modified Grain method) Subcooled liquid VP: 1.45E-010 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): 3.53e+004 log Kow used: -1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.602E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.55 (KowWin est) Log Kaw used: -14.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9368 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9760 (months ) Biowin4 (Primary Survey Model) : 3.7456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0251 Biowin6 (MITI Non-Linear Model): 0.7812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4374 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): 1.93E-008 Pa (1.45E-010 mm Hg) Log Koa (Koawin est ): 13.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 155 Octanol/air (Koa) model: 2.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4855 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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 : 4260 Log Koc: 3.629 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: -1.55 (estimated) Volatilization from Water: Henry LC: 6.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.901E+013 hours (7.922E+011 days) Half-Life from Model Lake : 2.074E+014 hours (8.642E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.97e-006 1.23 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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