Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1aS,2aR,3S,13Z,14aS,14bR)-3-Ethyl-1a,2a,3,6,7,8,9,10,11,12,14a,14b-dodecahydrooxireno[3,4]cyclopenta[1,2-c]oxacyclotetradecin-5(2H)-one
O=C2CCCCCCC\C=C/[C@@H]1[C@H]3O[C@H]3C[C@H]1[C@H](CC)O2
InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15-,16-,18+/m0/s1
LGEIXYGSQMJMKE-RLHIQTTISA-N
CSID:10474882, http://www.chemspider.com/Chemical-Structure.10474882.html (accessed 10:45, Apr 25, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.15 (Adapted Stein & Brown method) Melting Pt (deg C): 116.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-007 (Modified Grain method) Subcooled liquid VP: 6.23E-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): 3.78 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.929E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -4.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4352 Biowin2 (Non-Linear Model) : 0.3790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6845 (weeks-months) Biowin4 (Primary Survey Model) : 3.6451 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4696 Biowin6 (MITI Non-Linear Model): 0.1387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2128 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): 0.000831 Pa (6.23E-006 mm Hg) Log Koa (Koawin est ): 9.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 0.000267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.0209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5339 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3332 Log Koc: 3.523 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 = 2.506 (BCF = 320.5) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 3.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3082 hours (128.4 days) Half-Life from Model Lake : 3.377E+004 hours (1407 days) Removal In Wastewater Treatment: Total removal: 37.87 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0407 0.975 1000 Water 16.5 900 1000 Soil 77.8 1.8e+003 1000 Sediment 5.67 8.1e+003 0 Persistence Time: 1.12e+003 hr
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