Try beta.chemspider
- 5 of 5 defined stereocentres
(3S,3aS,9S,9aR,9bR)-3,9b-Dihydroxy-3,9-dimethyl-9-(4-methyl-3-penten-1-yl)-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromene-5,6-dicarbaldehyde
O=Cc3c4O[C@@H]2[C@]1(O)c4c(O[C@@]([C@@H]1CC[C@@]2(O)C)(C)CC\C=C(/C)C)cc3C=O
InChI=1S/C23H28O6/c1-13(2)6-5-8-22(4)17-7-9-21(3,26)20-23(17,27)18-16(29-22)10-14(11-24)15(12-25)19(18)28-20/h6,10-12,17,20,26-27H,5,7-9H2,1-4H3/t17-,20-,21-,22-,23+/m0/s1
FGBBGDWEXFKAKY-DIMAQAOGSA-N
CSID:8245119, http://www.chemspider.com/Chemical-Structure.8245119.html (accessed 04:30, Jun 1, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.85 (Adapted Stein & Brown method) Melting Pt (deg C): 222.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.24E-014 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.8063 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.039E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -13.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8382 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6062 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1160 Biowin6 (MITI Non-Linear Model): 0.8311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1618 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): 1.61E-009 Pa (1.21E-011 mm Hg) Log Koa (Koawin est ): 17.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+003 Octanol/air (Koa) model: 2.02E+005 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 = 321.7732 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.933 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 13.17 Log Koc: 1.120 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 = 2.525 (BCF = 334.8) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 4.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.542E+012 hours (1.059E+011 days) Half-Life from Model Lake : 2.773E+013 hours (1.155E+012 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 8.01e-005 0.355 1000 Water 3.92 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.76 3.89e+004 0 Persistence Time: 8.13e+003 hr
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