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- Double-bond stereo
- 6 of 6 defined stereocentres
(24E)-3,7-Dioxolanosta-8,24-dien-26-oic acid
O=C2CC[C@@]1(C/4=C(\C(=O)C[C@H]1C2(C)C)[C@@]3(CC[C@H]([C@H](C)CC\C=C(\C(=O)O)C)[C@@]3(C)CC\4)C)C
InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23+,28-,29-,30+/m1/s1
ZTKZZRIVAYGFSF-PIPDTRPPSA-N
CSID:9959322, http://www.chemspider.com/Chemical-Structure.9959322.html (accessed 14:46, 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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.69 (Adapted Stein & Brown method) Melting Pt (deg C): 241.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method) Subcooled liquid VP: 7.28E-010 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): 0.001634 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013385 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 : 3.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -9.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1250 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6346 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2251 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6034 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): 9.71E-008 Pa (7.28E-010 mm Hg) Log Koa (Koawin est ): 17.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.9 Octanol/air (Koa) model: 3.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.1005 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.716E+004 Log Koc: 4.570 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: 7.30 (estimated) Volatilization from Water: Henry LC: 3.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.169E+008 hours (1.737E+007 days) Half-Life from Model Lake : 4.548E+009 hours (1.895E+008 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00195 0.695 1000 Water 0.733 4.32e+003 1000 Soil 44.7 8.64e+003 1000 Sediment 54.5 3.89e+004 0 Persistence Time: 1.18e+004 hr
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