Try beta.chemspider
- 2 of 2 defined stereocentres
(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol
O(c3cc2c(c1c(OC)c(OC)c(OC)cc1C[C@H](C)[C@@](O)(C)C2)c(OC)c3OC)C
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24+/m0/s1
YEFOAORQXAOVJQ-RKNYENMMSA-N
CSID:9277234, http://www.chemspider.com/Chemical-Structure.9277234.html (accessed 07:34, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.10 (Adapted Stein & Brown method) Melting Pt (deg C): 223.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-013 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 0.1593 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: 1.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.039E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2585 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5328 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5852 Biowin6 (MITI Non-Linear Model): 0.1668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5384 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): 4.55E-009 Pa (3.41E-011 mm Hg) Log Koa (Koawin est ): 17.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 660 Octanol/air (Koa) model: 6.68E+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 = 219.5673 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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 : 4.688E+005 Log Koc: 5.671 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 = 2.439 (BCF = 274.6) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.068E+006 hours (4.45E+004 days) Half-Life from Model Lake : 1.165E+007 hours (4.855E+005 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0113 1.17 1000 Water 6.25 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 3.31 3.89e+004 0 Persistence Time: 4.66e+003 hr
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