- 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 isobutylcarbamate
CC(C)CNC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1O)C)(C)C=C)O)C
InChI=1S/C25H41NO7/c1-9-22(6)12-16(28)25(31)23(7)15(27)10-11-21(4,5)18(23)17(19(29)24(25,8)33-22)32-20(30)26-13-14(2)3/h9,14-15,17-19,27,29,31H,1,10-13H2,2-8H3,(H,26,30)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
JZKCJWMNZKVUJL-OCJTYSPUSA-N
CSID:9013285, http://www.chemspider.com/Chemical-Structure.9013285.html (accessed 15:27, Mar 28, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.05 (Adapted Stein & Brown method) Melting Pt (deg C): 237.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-015 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 3.006 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 459.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.193E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3383 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3473 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1862 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3384 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): 4.12E-011 Pa (3.09E-013 mm Hg) Log Koa (Koawin est ): 16.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E+004 Octanol/air (Koa) model: 3.25E+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 = 104.6903 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.226 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 : 79.18 Log Koc: 1.899 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.812E-007 L/mol-sec Kb Half-Life at pH 8: 1.212E+005 years Kb Half-Life at pH 7: 1.212E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.630 (BCF = 42.61) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.394E+011 hours (2.664E+010 days) Half-Life from Model Lake : 6.976E+012 hours (2.906E+011 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0109 2.42 1000 Water 7.75 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 5.1e+003 hr
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