- 8 of 8 defined stereocentres
(5beta,7alpha,8alpha,9beta,10alpha,12alpha,13R)-7,13,19-Trihydroxyatis-16-en-15-one
C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@H]([C@@H](C3)O)C(=C)C4=O)O)C)CO
InChI=1S/C20H30O4/c1-11-12-7-15-19(3)6-4-5-18(2,10-21)14(19)8-16(23)20(15,17(11)24)9-13(12)22/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14+,15-,16+,18+,19+,20+/m0/s1
WHNRXVKFGPGHAF-HSVPHDSMSA-N
CSID:20568550, http://www.chemspider.com/Chemical-Structure.20568550.html (accessed 15:24, Apr 19, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.45 (Adapted Stein & Brown method) Melting Pt (deg C): 197.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-012 (Modified Grain method) Subcooled liquid VP: 2.25E-010 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): 54.16 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.795E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -9.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5195 Biowin2 (Non-Linear Model) : 0.0178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2811 (weeks-months) Biowin4 (Primary Survey Model) : 3.2710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7643 Biowin6 (MITI Non-Linear Model): 0.3122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9632 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): 3E-008 Pa (2.25E-010 mm Hg) Log Koa (Koawin est ): 12.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 0.375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4170 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 197 Log Koc: 2.294 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 = 1.240 (BCF = 17.38) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 5.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.02E+008 hours (8.418E+006 days) Half-Life from Model Lake : 2.204E+009 hours (9.183E+007 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0604 1.92 1000 Water 20.3 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 1.12e+003 hr
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