Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,12aR)-3-Methoxy-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol
COc1ccc2c(c1)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
LZMRDTLRSDRUSU-SJORKVTESA-N
CSID:91879, http://www.chemspider.com/Chemical-Structure.91879.html (accessed 22:45, Jun 15, 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) = -0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.29 (Adapted Stein & Brown method) Melting Pt (deg C): 175.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 4.36E-008 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): 7.956e+004 log Kow used: -0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4079.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.205E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.46 (KowWin est) Log Kaw used: -13.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5938 Biowin2 (Non-Linear Model) : 0.9147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0491 (months ) Biowin4 (Primary Survey Model) : 3.5381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6953 Biowin6 (MITI Non-Linear Model): 0.5894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1930 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): 5.81E-006 Pa (4.36E-008 mm Hg) Log Koa (Koawin est ): 13.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.516 Octanol/air (Koa) model: 3.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.5878 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 263 Log Koc: 2.420 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 = 0.500 (BCF = 3.162) log Kow used: -0.46 (estimated) Volatilization from Water: Henry LC: 6.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+012 hours (6.706E+010 days) Half-Life from Model Lake : 1.756E+013 hours (7.315E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.9e-007 1.01 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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