Try beta.chemspider
- 6 of 6 defined stereocentres
3-Oxolanosta-7,9(11),24-trien-21-oic acid
O=C(O)[C@H](CC\C=C(/C)C)[C@H]2CC[C@]1(C=4\C(=C/C[C@@]12C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC=4)C
InChI=1S/C30H44O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20-,21-,24+,28-,29-,30+/m1/s1
PLNOCPRTFZIBRT-VOMXGJAFSA-N
CSID:9628632, http://www.chemspider.com/Chemical-Structure.9628632.html (accessed 03:47, Apr 26, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.48 (Adapted Stein & Brown method) Melting Pt (deg C): 226.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-011 (Modified Grain method) Subcooled liquid VP: 4.61E-009 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): 0.0003944 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.757E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -6.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1242 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6924 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1476 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2386 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): 6.15E-007 Pa (4.61E-009 mm Hg) Log Koa (Koawin est ): 14.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88 Octanol/air (Koa) model: 41.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 377.2232 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.415 Min Ozone Reaction: OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.370 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.661E+005 Log Koc: 5.753 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 = 1.000 (BCF = 10) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 2.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.198E+004 hours (2582 days) Half-Life from Model Lake : 6.763E+005 hours (2.818E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00104 0.234 1000 Water 0.757 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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