Try beta.chemspider
- 8 of 8 defined stereocentres
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl N,N-diethyl-beta-alaninate
O=C2C[C@@](O[C@@]3([C@@H](O)[C@@H](OC(=O)CCN(CC)CC)[C@H]1C(CC[C@H](O)[C@]1(C)[C@@]23O)(C)C)C)(\C=C)C
InChI=1S/C27H45NO7/c1-9-24(6)16-18(30)27(33)25(7)17(29)12-14-23(4,5)21(25)20(22(32)26(27,8)35-24)34-19(31)13-15-28(10-2)11-3/h9,17,20-22,29,32-33H,1,10-16H2,2-8H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
XVYFRYXWVPVEIF-XGUNBQNXSA-N
CSID:8728681, http://www.chemspider.com/Chemical-Structure.8728681.html (accessed 22:50, Jun 15, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.83 (Adapted Stein & Brown method) Melting Pt (deg C): 247.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-016 (Modified Grain method) Subcooled liquid VP: 6.69E-014 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): 36.8 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1232.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.608E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4622 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2174 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5333 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6041 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9975 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): 8.92E-012 Pa (6.69E-014 mm Hg) Log Koa (Koawin est ): 15.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E+005 Octanol/air (Koa) model: 1.58E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.0085 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 86.76 Log Koc: 1.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.452E-002 L/mol-sec Kb Half-Life at pH 8: 1.513 years Kb Half-Life at pH 7: 15.128 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.396 (BCF = 24.9) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.55E+011 hours (2.729E+010 days) Half-Life from Model Lake : 7.146E+012 hours (2.977E+011 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.017 1.45 1000 Water 12 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 0.172 3.89e+004 0 Persistence Time: 3.42e+003 hr
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