Try beta.chemspider
- 4 of 5 defined stereocentres
(3R,4aR,4bS,12aS)-3-(3-Furyl)-4a-methyl-3,4,4a,11,12,12a-hexahydro-1H-[2]benzofuro[4,3a-f]isochromene-1,8(4bH)-dione
C[C@]12C[C@@H](OC(=O)[C@H]1CCC34[C@H]2C=CC=C3C(=O)OC4)c5ccoc5
InChI=1S/C20H20O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-4,6,8,10,13,15-16H,5,7,9,11H2,1H3/t13-,15-,16+,19+,20?/m1/s1
CREOMRQYELECKQ-QHDAWAPNSA-N
CSID:164100, http://www.chemspider.com/Chemical-Structure.164100.html (accessed 03:42, May 8, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.48 (Adapted Stein & Brown method) Melting Pt (deg C): 199.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-010 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 279.6 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -6.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5660 Biowin2 (Non-Linear Model) : 0.9472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3032 (weeks-months) Biowin4 (Primary Survey Model) : 3.5077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6599 Biowin6 (MITI Non-Linear Model): 0.4513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4432 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): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 7.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 2.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.00184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.8305 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.569E+004 Log Koc: 4.410 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 = 0.565 (BCF = 3.676) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.475E+004 hours (3948 days) Half-Life from Model Lake : 1.034E+006 hours (4.308E+004 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0685 1.14 1000 Water 37.2 900 1000 Soil 62.7 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 756 hr
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