- 12 of 12 defined stereocentres
(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-Dihydroxy-4,5,13,19,20-pentamethyl-9-methylene-24-oxahexacyclo[15.5.2.0~1,18~.0~4,17~.0~5,14~.0~8,13~]tetracos-15-en-23-one
C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)C)O)O)C)C
InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1
ATPPQNYORHPCJE-OUZPOPPESA-N
CSID:8893888, http://www.chemspider.com/Chemical-Structure.8893888.html (accessed 14:03, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.23 (Adapted Stein & Brown method) Melting Pt (deg C): 237.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.00775 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.655E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -7.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1031 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5940 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6156 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6536 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 13.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 4.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.4826 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 2.838E+004 Log Koc: 4.453 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 = 4.038 (BCF = 1.091e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 2.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.917E+005 hours (2.465E+004 days) Half-Life from Model Lake : 6.455E+006 hours (2.689E+005 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00695 1.48 1000 Water 1.36 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 52.4 3.89e+004 0 Persistence Time: 9.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight