Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(13alpha,14beta,17alpha,20S,24Z)-3-Oxolanosta-7,24-dien-26-oic acid
O=C4C(C)(C)[C@@H]3C/C=C2/[C@@]1([C@@]([C@@H](CC1)[C@@H](C)CC/C=C(\C(=O)O)C)(C)CC[C@@H]2[C@@]3(C)CC4)C
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)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/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,28+,29-,30+/m0/s1
VOYZLKWKVLYJHD-UZEUFRBSSA-N
CSID:9514955, http://www.chemspider.com/Chemical-Structure.9514955.html (accessed 22:34, Jun 3, 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) = 8.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.59 (Adapted Stein & Brown method) Melting Pt (deg C): 225.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-011 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 0.0003239 log Kow used: 8.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029827 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 : 1.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.684E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.23 (KowWin est) Log Kaw used: -6.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1251 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6880 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1676 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2456 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): 7.72E-007 Pa (5.79E-009 mm Hg) Log Koa (Koawin est ): 14.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 80.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0155 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (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: 8.23 (estimated) Volatilization from Water: Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.831E+004 hours (4096 days) Half-Life from Model Lake : 1.073E+006 hours (4.469E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00375 0.882 1000 Water 0.749 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.4 3.89e+004 0 Persistence Time: 1.08e+004 hr
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