- 7 of 8 defined stereocentres
(3R,5R)-7-{(1S,2S,6R,8S,8aS)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3,5-dihydroxyheptanoic acid
O=C(O)C[C@H](O)C[C@H](O)CC[C@H]2[C@H](/C=C\C1C[C@H](C[C@H](OC(=O)C(C)(C)CC)[C@@H]12)C)C
InChI=1S/C25H42O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,15-21,23,26-27H,6,9-14H2,1-5H3,(H,28,29)/t15-,16+,17?,18-,19-,20+,21+,23+/m1/s1
UUKOILGOJRAVRS-CSDWFCLSSA-N
CSID:8774530, http://www.chemspider.com/Chemical-Structure.8774530.html (accessed 14:49, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.54 (Adapted Stein & Brown method) Melting Pt (deg C): 231.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-014 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.07287 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.576E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9191 Biowin2 (Non-Linear Model) : 0.8824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8425 (weeks ) Biowin4 (Primary Survey Model) : 3.9349 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5964 Biowin6 (MITI Non-Linear Model): 0.0871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3760 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.37E-010 Pa (3.28E-012 mm Hg) Log Koa (Koawin est ): 16.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E+003 Octanol/air (Koa) model: 2.05E+004 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 = 107.8297 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.190 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 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 : 159.4 Log Koc: 2.202 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.300E-005 L/mol-sec Kb Half-Life at pH 8: 414.374 years Kb Half-Life at pH 7: 4143.736 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.076E+010 hours (4.482E+008 days) Half-Life from Model Lake : 1.173E+011 hours (4.889E+009 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0472 0.872 1000 Water 11.1 360 1000 Soil 47.1 720 1000 Sediment 41.7 3.24e+003 0 Persistence Time: 796 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight