- 2 of 2 defined stereocentres
(3aR,13aR)-6,7,10,11,12-Pentamethoxy-3a,4,13,13a-tetrahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-one
COc1cc2c(cc1OC)-c3cc(c(c(c3C[C@@H]4[C@@H](C2)COC4=O)OC)OC)OC
InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1
UAFHDDGMOVOBAW-DZGCQCFKSA-N
CSID:391221, http://www.chemspider.com/Chemical-Structure.391221.html (accessed 02:03, Oct 3, 2023)
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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.53 (Adapted Stein & Brown method) Melting Pt (deg C): 234.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-012 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 1.392 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-013 atm-m3/mole Group Method: 3.79E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.886E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -10.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4933 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9832 (months ) Biowin4 (Primary Survey Model) : 3.7273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7589 Biowin6 (MITI Non-Linear Model): 0.4517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9292 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): 2.39E-007 Pa (1.79E-009 mm Hg) Log Koa (Koawin est ): 13.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 6.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.5148 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.84E+005 Log Koc: 5.766 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 = 1.232 (BCF = 17.05) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.145E+005 hours (1.31E+004 days) Half-Life from Model Lake : 3.431E+006 hours (1.43E+005 days) Removal In Wastewater Treatment: Total removal: 3.13 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.0394 1.22 1000 Water 20.1 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 0.175 1.3e+004 0 Persistence Time: 1.39e+003 hr
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