- 2 of 2 defined stereocentres
(6aS,11aS)-3-Methoxy-11a-methyl-9-(2-naphthylmethoxy)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
C[C@@]12c3ccc(cc3OC[C@@H]1c4cc(c(cc4O2)OCc5ccc6ccccc6c5)O)OC
InChI=1S/C28H24O5/c1-28-22-10-9-20(30-2)12-26(22)32-16-23(28)21-13-24(29)27(14-25(21)33-28)31-15-17-7-8-18-5-3-4-6-19(18)11-17/h3-14,23,29H,15-16H2,1-2H3/t23-,28-/m1/s1
QWVVVRQERGQIKZ-QDPGVEIFSA-N
CSID:411946, http://www.chemspider.com/Chemical-Structure.411946.html (accessed 20:26, Mar 28, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.48 (Adapted Stein & Brown method) Melting Pt (deg C): 250.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-014 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.005214 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.148E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -13.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0520 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7627 (months ) Biowin4 (Primary Survey Model) : 3.3384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3681 Biowin6 (MITI Non-Linear Model): 0.1036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2184 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): 2.75E-009 Pa (2.06E-011 mm Hg) Log Koa (Koawin est ): 19.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 1.4E+007 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 = 283.0331 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.209 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.406E+007 Log Koc: 7.870 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 = 4.273 (BCF = 1.877e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.91E+011 hours (4.129E+010 days) Half-Life from Model Lake : 1.081E+013 hours (4.504E+011 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.000207 0.907 1000 Water 1.64 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 53.3 1.3e+004 0 Persistence Time: 5.77e+003 hr
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