- Double-bond stereo
- 5 of 5 defined stereocentres
(1aR,4E,6R,6aR,9aS,10aR)-4,10a-Dimethyl-7-methylene-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl acetate
C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C
InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1
JJMLQAVFDJXJAL-AWZCNKNJSA-N
CSID:4444831, http://www.chemspider.com/Chemical-Structure.4444831.html (accessed 07:11, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.45 (Adapted Stein & Brown method) Melting Pt (deg C): 143.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-007 (Modified Grain method) Subcooled liquid VP: 6.12E-006 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): 158.3 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.829E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -7.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4188 Biowin2 (Non-Linear Model) : 0.8409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5818 (weeks-months) Biowin4 (Primary Survey Model) : 3.7005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6860 Biowin6 (MITI Non-Linear Model): 0.3103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0732 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): 0.000816 Pa (6.12E-006 mm Hg) Log Koa (Koawin est ): 9.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00368 Octanol/air (Koa) model: 0.000608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.0464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8476 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.9 Log Koc: 2.217 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 = 0.970 (BCF = 9.339) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.019E+005 hours (2.925E+004 days) Half-Life from Model Lake : 7.657E+006 hours (3.191E+005 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.00967 0.481 1000 Water 22.8 900 1000 Soil 77 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.19e+003 hr
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