Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (1R,4aR,5S,6R,8S,8aR)-8-acetoxy-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylate
C[C@@H]1C[C@@H]([C@]2([C@@H](CCC[C@@H]2[C@@]1(C)CCC3=CC(=O)OC3)C(=O)OC)C)OC(=O)C
InChI=1S/C23H34O6/c1-14-11-19(29-15(2)24)23(4)17(21(26)27-5)7-6-8-18(23)22(14,3)10-9-16-12-20(25)28-13-16/h12,14,17-19H,6-11,13H2,1-5H3/t14-,17+,18-,19+,22+,23+/m1/s1
IPBJLEBCIOWRHJ-IKZNSBIOSA-N
CSID:9080847, http://www.chemspider.com/Chemical-Structure.9080847.html (accessed 06:18, Apr 26, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.21 (Adapted Stein & Brown method) Melting Pt (deg C): 159.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.19E-009 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.3575 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-009 atm-m3/mole Group Method: 2.23E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.375E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -6.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7087 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.6412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9247 Biowin6 (MITI Non-Linear Model): 0.6401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1785 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): 2.91E-005 Pa (2.18E-007 mm Hg) Log Koa (Koawin est ): 11.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 0.0497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 0.799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4981 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.445 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.775E+005 Log Koc: 5.249 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 = 2.810 (BCF = 644.9) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.23E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.294E+007 hours (2.206E+006 days) Half-Life from Model Lake : 5.775E+008 hours (2.406E+007 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00084 2.11 1000 Water 9.89 900 1000 Soil 81.6 1.8e+003 1000 Sediment 8.51 8.1e+003 0 Persistence Time: 2e+003 hr
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