- Double-bond stereo
- 6 of 6 defined stereocentres
(24E)-3,7-Dioxolanosta-8,24-dien-26-al
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
KZOBOICRKKYGAQ-GOUGDUPLSA-N
CSID:8519327, http://www.chemspider.com/Chemical-Structure.8519327.html (accessed 04:14, Apr 20, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.28 (Adapted Stein & Brown method) Melting Pt (deg C): 222.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-011 (Modified Grain method) Subcooled liquid VP: 8.4E-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): 0.001366 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.856E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -7.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0946 Biowin2 (Non-Linear Model) : 0.0173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3277 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7331 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5030 Biowin6 (MITI Non-Linear Model): 0.0983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6676 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): 1.12E-006 Pa (8.4E-009 mm Hg) Log Koa (Koawin est ): 14.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.5895 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.681 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.832999 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.854 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.378E+004 Log Koc: 4.923 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 = 4.741 (BCF = 5.514e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 3.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.304E+006 hours (1.377E+005 days) Half-Life from Model Lake : 3.605E+007 hours (1.502E+006 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00323 0.785 1000 Water 0.82 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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