Try beta.chemspider
- 2 of 2 defined stereocentres
(6S,7R)-2,3,10,11,12-Pentamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-1-ol
C[C@H]1Cc2cc(c(c(c2-c3c(cc(c(c3OC)OC)OC)C[C@H]1C)O)OC)OC
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
FYSHYFPJBONYCQ-QWHCGFSZSA-N
CSID:65852, http://www.chemspider.com/Chemical-Structure.65852.html (accessed 10:25, May 11, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.12 (Adapted Stein & Brown method) Melting Pt (deg C): 215.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 2.27E-009 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): 0.01291 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-014 atm-m3/mole Group Method: 1.69E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.615E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -11.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4406 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9258 (months ) Biowin4 (Primary Survey Model) : 3.5553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4879 Biowin6 (MITI Non-Linear Model): 0.1068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8943 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): 3.03E-007 Pa (2.27E-009 mm Hg) Log Koa (Koawin est ): 16.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91 Octanol/air (Koa) model: 1.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.7903 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.4E+006 Log Koc: 6.732 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 = 3.132 (BCF = 1355) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.951E+004 hours (2896 days) Half-Life from Model Lake : 7.584E+005 hours (3.16E+004 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0244 1.21 1000 Water 8.91 1.44e+003 1000 Soil 65 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 2.22e+003 hr
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