Try beta.chemspider
- 6 of 8 defined stereocentres
(3beta,5xi,9xi)-3-(Hydroxymethoxy)-11-oxooleana-12,18-dien-30-oic acid
C[C@]12CC[C@](C=C1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OCO)C)(C)C(=O)O
InChI=1S/C31H46O5/c1-26(2)22-8-11-31(7)24(29(22,5)10-9-23(26)36-18-32)21(33)16-19-20-17-28(4,25(34)35)13-12-27(20,3)14-15-30(19,31)6/h16-17,22-24,32H,8-15,18H2,1-7H3,(H,34,35)/t22?,23-,24?,27+,28-,29-,30+,31+/m0/s1
YUPJVLIAKAOESJ-KENXXGPBSA-N
CSID:17461870, http://www.chemspider.com/Chemical-Structure.17461870.html (accessed 16:03, May 11, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.31 (Adapted Stein & Brown method) Melting Pt (deg C): 254.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 3.19E-013 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): 0.04018 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.649E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -13.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7026 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3178 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6906 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3555 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0187 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): 4.25E-011 Pa (3.19E-013 mm Hg) Log Koa (Koawin est ): 19.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.05E+004 Octanol/air (Koa) model: 3.45E+006 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 = 290.7913 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.483 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 4590 Log Koc: 3.662 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 = 1.750 (BCF = 56.23) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.705E+011 hours (2.794E+010 days) Half-Life from Model Lake : 7.315E+012 hours (3.048E+011 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.003 0.86 1000 Water 1.39 4.32e+003 1000 Soil 51.1 8.64e+003 1000 Sediment 47.5 3.89e+004 0 Persistence Time: 1e+004 hr
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