- 10 of 10 defined stereocentres
(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@@H]3[C@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O
InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24+,26+,27+,28+/m0/s1
DIFSFFZHWQSHBX-CLECVEASSA-N
CSID:555085, http://www.chemspider.com/Chemical-Structure.555085.html (accessed 10:41, Apr 18, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.22 (Adapted Stein & Brown method) Melting Pt (deg C): 220.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-013 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.003873 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.104E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -9.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0409 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8600 (months ) Biowin4 (Primary Survey Model) : 2.9670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2503 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9441 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): 2.27E-009 Pa (1.7E-011 mm Hg) Log Koa (Koawin est ): 16.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 2.56E+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 = 57.4955 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.232 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1115 Log Koc: 3.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.130E+000 L/mol-sec Ka Half-Life at pH 7: 37.669 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.343 (BCF = 2.204e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 8.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.491E+008 hours (6.211E+006 days) Half-Life from Model Lake : 1.626E+009 hours (6.775E+007 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.0364 4.46 1000 Water 1.83 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.6e+003 hr
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