Try beta.chemspider
- 2 of 2 defined stereocentres
(6aS,11aS)-9-(Cyclohexylmethoxy)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
COc1ccc2c(c1)OC[C@H]3[C@@H]2Oc4c3cc(c(c4)OCC5CCCCC5)O
InChI=1S/C23H26O5/c1-25-15-7-8-16-20(9-15)27-13-18-17-10-19(24)22(11-21(17)28-23(16)18)26-12-14-5-3-2-4-6-14/h7-11,14,18,23-24H,2-6,12-13H2,1H3/t18-,23-/m1/s1
BZFZBVCGXBWVOR-WZONZLPQSA-N
CSID:411947, http://www.chemspider.com/Chemical-Structure.411947.html (accessed 00:24, Jul 7, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 0.03722 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.261E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -10.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2636 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1030 (months ) Biowin4 (Primary Survey Model) : 3.5756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6217 Biowin6 (MITI Non-Linear Model): 0.5319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3692 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 16.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 1.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.9839 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.313E+006 Log Koc: 6.635 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 = 3.829 (BCF = 6751) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 2.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.99E+009 hours (1.662E+008 days) Half-Life from Model Lake : 4.352E+010 hours (1.813E+009 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.000191 1.04 1000 Water 2.72 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 4.99e+003 hr
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