- 7 of 7 defined stereocentres
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylpropanoate
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C(C)C
InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m1/s1
MTXOHECJOIIIJM-PHFLZNSYSA-N
CSID:2299336, http://www.chemspider.com/Chemical-Structure.2299336.html (accessed 16:50, Nov 28, 2023)
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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.12 (Adapted Stein & Brown method) Melting Pt (deg C): 216.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-013 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.5818 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.146E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -9.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1477 Biowin2 (Non-Linear Model) : 0.0619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5908 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0052 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5208 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4752 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): 4.43E-009 Pa (3.32E-011 mm Hg) Log Koa (Koawin est ): 13.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 678 Octanol/air (Koa) model: 6.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.1638 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min 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 : 57.7 Log Koc: 1.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.679E-001 L/mol-sec Kb Half-Life at pH 8: 21.804 days Kb Half-Life at pH 7: 218.040 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.313 (BCF = 205.5) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+008 hours (6.907E+006 days) Half-Life from Model Lake : 1.808E+009 hours (7.535E+007 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00396 0.377 1000 Water 6.63 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 2.24 3.89e+004 0 Persistence Time: 4.46e+003 hr
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