Try beta.chemspider
- 9 of 9 defined stereocentres
(1beta,3beta)-1,3-Dihydroxy-7-oxolanosta-8,24-dien-28-oic acid
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3([C@@H](C[C@@H]([C@@]4(C)C(=O)O)O)O)C)C)C
InChI=1S/C30H46O5/c1-17(2)9-8-10-18(3)19-11-14-28(5)25-20(12-13-27(19,28)4)29(6)22(15-21(25)31)30(7,26(34)35)24(33)16-23(29)32/h9,18-19,22-24,32-33H,8,10-16H2,1-7H3,(H,34,35)/t18-,19-,22-,23-,24+,27-,28+,29-,30+/m1/s1
AKQVSWCZIQYIJI-VWBIWPAGSA-N
CSID:10229295, http://www.chemspider.com/Chemical-Structure.10229295.html (accessed 21:24, Jul 4, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.64 (Adapted Stein & Brown method) Melting Pt (deg C): 260.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-017 (Modified Grain method) Subcooled liquid VP: 3.16E-014 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): 0.004251 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9 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 : 2.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.279E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -12.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1771 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9372 (months ) Biowin4 (Primary Survey Model) : 3.1540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3812 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7471 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): 4.21E-012 Pa (3.16E-014 mm Hg) Log Koa (Koawin est ): 18.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+005 Octanol/air (Koa) model: 1.44E+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 = 233.3305 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 Min 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 : 905.1 Log Koc: 2.957 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: 6.68 (estimated) Volatilization from Water: Henry LC: 2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.458E+010 hours (2.691E+009 days) Half-Life from Model Lake : 7.045E+011 hours (2.936E+010 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.00414 0.392 1000 Water 1.77 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.45e+003 hr
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