- 4 of 8 defined stereocentres
(1R,5R,8S,12aR)-1-(3-Furyl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-5-yl acetate
CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)c5ccoc5)C)C)O)(C)C
InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18?,19?,21-,22+,24-,26?,27+,28?/m0/s1
FJIIOEQLAAKWEL-VISHRWGOSA-N
CSID:5140912, http://www.chemspider.com/Chemical-Structure.5140912.html (accessed 19:33, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.12 (Adapted Stein & Brown method) Melting Pt (deg C): 237.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-014 (Modified Grain method) Subcooled liquid VP: 4.31E-012 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): 0.7205 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.891E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -9.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2949 Biowin2 (Non-Linear Model) : 0.2159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7511 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6031 Biowin6 (MITI Non-Linear Model): 0.1057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2708 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): 5.75E-010 Pa (4.31E-012 mm Hg) Log Koa (Koawin est ): 13.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+003 Octanol/air (Koa) model: 22.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.5904 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 8.171E+004 Log Koc: 4.912 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 = 2.632 (BCF = 428.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.268E+008 hours (9.45E+006 days) Half-Life from Model Lake : 2.474E+009 hours (1.031E+008 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0381 1.58 1000 Water 12.1 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 8 1.3e+004 0 Persistence Time: 1.83e+003 hr
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