Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3aR,4R,6E,10E,11aR)-4-Hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
PDEJECFRCJOMEN-OURLZOILSA-N
CSID:4444802, http://www.chemspider.com/Chemical-Structure.4444802.html (accessed 11:26, May 4, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.21 (Adapted Stein & Brown method) Melting Pt (deg C): 128.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-008 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 510.7 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 198.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.958E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9622 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9506 (weeks ) Biowin4 (Primary Survey Model) : 3.8479 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6003 Biowin6 (MITI Non-Linear Model): 0.3277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4458 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): 4.47E-005 Pa (3.35E-007 mm Hg) Log Koa (Koawin est ): 8.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0672 Octanol/air (Koa) model: 0.000115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.708 Mackay model : 0.843 Octanol/air (Koa) model: 0.00914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2430 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min Fraction sorbed to airborne particulates (phi): 0.776 (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 = 1.270 (BCF = 18.63) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.882E+004 hours (2034 days) Half-Life from Model Lake : 5.327E+005 hours (2.22E+004 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0262 0.251 1000 Water 26.9 360 1000 Soil 72.9 720 1000 Sediment 0.206 3.24e+003 0 Persistence Time: 452 hr
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