Try beta.chemspider
- Double-bond stereo
- 8 of 9 defined stereocentres
Ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,3E)-5,6-dimethyl-3-hepten-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalene-2-carboxylate
CCOC(=O)[C@@]1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1=O)CC[C@@H]4[C@H](C)/C=C/C(C)C(C)C)C)C)O
InChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19?,20-,21+,22-,23+,24+,28-,29-,30+/m1/s1
HVBGVUIALRKBTG-HAFLLBGNSA-N
CSID:10181426, http://www.chemspider.com/Chemical-Structure.10181426.html (accessed 02:34, Jul 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) = 7.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.45 (Adapted Stein & Brown method) Melting Pt (deg C): 217.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-013 (Modified Grain method) Subcooled liquid VP: 8.94E-011 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): 0.001151 log Kow used: 7.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00066123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.256E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.60 (KowWin est) Log Kaw used: -4.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1527 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6404 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9151 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0631 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1981 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): 1.19E-008 Pa (8.94E-011 mm Hg) Log Koa (Koawin est ): 12.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 252 Octanol/air (Koa) model: 0.592 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.0661 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 172.6661 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.998E+004 Log Koc: 5.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.301E-006 L/mol-sec Kb Half-Life at pH 8: 1.688E+004 years Kb Half-Life at pH 7: 1.688E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.987 (BCF = 9700) log Kow used: 7.60 (estimated) Volatilization from Water: Henry LC: 4.04E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3146 hours (131.1 days) Half-Life from Model Lake : 3.451E+004 hours (1438 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0037 0.864 1000 Water 0.768 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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