Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(3aS,5aS,6R,9bR)-3,5a-Dimethyl-9-methylene-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydronaphtho[1,2-b]furan-6-yl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)O[C@@H]1C=CC(=C)C2[C@@]1(CC[C@@H]3[C@H]2OC(=O)[C@@H]3C)C
InChI=1S/C20H26O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,13-17H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14+,15-,16?,17-,20-/m1/s1
AOKVPXZYQSAPMF-OKSLOHKXSA-N
CSID:21343031, http://www.chemspider.com/Chemical-Structure.21343031.html (accessed 18:22, Apr 24, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.51 (Adapted Stein & Brown method) Melting Pt (deg C): 148.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 3.601 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -4.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7547 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5373 (weeks-months) Biowin4 (Primary Survey Model) : 3.6755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6185 Biowin6 (MITI Non-Linear Model): 0.1576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1169 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): 0.000313 Pa (2.35E-006 mm Hg) Log Koa (Koawin est ): 8.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00957 Octanol/air (Koa) model: 5.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.257 Mackay model : 0.434 Octanol/air (Koa) model: 0.00465 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.3900 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.393749 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.083 Hrs Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.021E+004 Log Koc: 4.009 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 = 2.323 (BCF = 210.5) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 8.75E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1218 hours (50.76 days) Half-Life from Model Lake : 1.344E+004 hours (560.1 days) Removal In Wastewater Treatment: Total removal: 27.00 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.67 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0263 0.603 1000 Water 17.2 900 1000 Soil 79.4 1.8e+003 1000 Sediment 3.43 8.1e+003 0 Persistence Time: 1.09e+003 hr
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