- Double-bond stereo
- 4 of 4 defined stereocentres
(1aR,4Z,7aS,10aS,10bS)-1a,5-Dimethyl-8-methylene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
C/C/1=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1
KTEXNACQROZXEV-QLIGOWBFSA-N
CSID:4554343, http://www.chemspider.com/Chemical-Structure.4554343.html (accessed 03:46, Mar 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.44 (Adapted Stein & Brown method) Melting Pt (deg C): 112.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) Subcooled liquid VP: 7.87E-005 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): 119 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.993E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2722 Biowin2 (Non-Linear Model) : 0.1693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5698 (weeks-months) Biowin4 (Primary Survey Model) : 3.5552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5218 Biowin6 (MITI Non-Linear Model): 0.2274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3250 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): 0.0105 Pa (7.87E-005 mm Hg) Log Koa (Koawin est ): 7.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000286 Octanol/air (Koa) model: 4.92E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0224 Octanol/air (Koa) model: 0.000393 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1364 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 376.3 Log Koc: 2.576 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 = 1.381 (BCF = 24.02) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 6.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1512 hours (62.98 days) Half-Life from Model Lake : 1.662E+004 hours (692.6 days) Removal In Wastewater Treatment: Total removal: 3.85 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0244 0.483 1000 Water 21.5 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.259 8.1e+003 0 Persistence Time: 967 hr
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