- 8 of 8 defined stereocentres
(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-6,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl (propionyloxy)carbamate
CCC(=O)ONC(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@@H](CCC2(C)C)O)([C@]3([C@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
InChI=1S/C24H37NO9/c1-8-15(28)33-25-19(30)32-18-16(29)17-20(3,4)11-10-13(26)22(17,6)24(31)14(27)12-21(5,9-2)34-23(18,24)7/h9,13,16-18,26,29,31H,2,8,10-12H2,1,3-7H3,(H,25,30)/t13-,16-,17-,18-,21+,22-,23+,24-/m1/s1
ZLVWTKXBTHHSEM-ZPBIRCJDSA-N
CSID:116326, http://www.chemspider.com/Chemical-Structure.116326.html (accessed 01:53, Apr 20, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.84 (Adapted Stein & Brown method) Melting Pt (deg C): 240.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 2.14E-013 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): 88.48 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9538.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.263E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -14.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4254 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3587 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6098 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2325 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0929 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): 2.85E-011 Pa (2.14E-013 mm Hg) Log Koa (Koawin est ): 15.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+005 Octanol/air (Koa) model: 1.39E+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 = 100.8519 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 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 : 12.85 Log Koc: 1.109 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.109E+003 L/mol-sec Kb Half-Life at pH 8: 3.716 minutes Kb Half-Life at pH 7: 37.156 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.214 (BCF = 1.635) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 6.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.924E+013 hours (8.019E+011 days) Half-Life from Model Lake : 2.099E+014 hours (8.748E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00326 2.51 1000 Water 44.3 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.76e+003 hr
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