- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,4S,5E,8R,9R)-4-Hydroxy-8-isopropenyl-5-methyl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C
InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4+/t11-,12-,13+,14-/m1/s1
COEDSYSRVAUHQU-GEHWQCAJSA-N
CSID:4943433, http://www.chemspider.com/Chemical-Structure.4943433.html (accessed 07:01, Sep 25, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.11 (Adapted Stein & Brown method) Melting Pt (deg C): 105.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-008 (Modified Grain method) Subcooled liquid VP: 5.05E-007 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): 420.9 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.449E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -5.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9613 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9461 (weeks ) Biowin4 (Primary Survey Model) : 3.8450 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6203 Biowin6 (MITI Non-Linear Model): 0.3322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4387 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.73E-005 Pa (5.05E-007 mm Hg) Log Koa (Koawin est ): 8.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 7.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.00612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.4658 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 203 Log Koc: 2.307 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 = 1.336 (BCF = 21.67) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 3.41E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.717E+004 hours (1132 days) Half-Life from Model Lake : 2.965E+005 hours (1.235E+004 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.0459 0.45 1000 Water 26.4 360 1000 Soil 73.3 720 1000 Sediment 0.232 3.24e+003 0 Persistence Time: 457 hr
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