Try beta.chemspider
- 6 of 6 defined stereocentres
(3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-Trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one
C[C@H]1[C@@H]2CC[C@]3([C@@]4(O3)CC=C([C@@H]4[C@H]2OC1=O)C)C
InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
CBRKCJOSZHRKFH-UVGOUCATSA-N
CSID:9981679, http://www.chemspider.com/Chemical-Structure.9981679.html (accessed 22:30, Apr 28, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.62 (Adapted Stein & Brown method) Melting Pt (deg C): 113.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-005 (Modified Grain method) Subcooled liquid VP: 0.000121 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): 700 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.562E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -4.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0883 Biowin2 (Non-Linear Model) : 0.0351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3577 (weeks-months) Biowin4 (Primary Survey Model) : 3.4018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5702 Biowin6 (MITI Non-Linear Model): 0.2266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4323 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): 0.0161 Pa (0.000121 mm Hg) Log Koa (Koawin est ): 6.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000186 Octanol/air (Koa) model: 6.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00667 Mackay model : 0.0147 Octanol/air (Koa) model: 5.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3398 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 Hrs 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): 0.0107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 364.5 Log Koc: 2.562 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 = 0.687 (BCF = 4.862) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 5.75E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1606 hours (66.92 days) Half-Life from Model Lake : 1.765E+004 hours (735.6 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0354 0.506 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 733 hr
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