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- Double-bond stereo
(7E)-3-Hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al
CC1CC(OC12CCC3(C2C/C=C(\C4C(C3)C(CC4=O)(C)O)/C=O)C)C=C(C)C
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-
MWYYLZRWWNBROW-FMQZQXMHSA-N
CSID:4508993, http://www.chemspider.com/Chemical-Structure.4508993.html (accessed 15:35, Jun 16, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.00 (Adapted Stein & Brown method) Melting Pt (deg C): 206.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-012 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 1.284 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.278E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -12.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0508 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6688 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4489 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7609 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): 6.2E-008 Pa (4.65E-010 mm Hg) Log Koa (Koawin est ): 16.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.4 Octanol/air (Koa) model: 1.38E+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 = 188.2482 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.350 Min Reaction With Nitrate Radicals May Be Important! 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 : 381.6 Log Koc: 2.582 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 = 2.802 (BCF = 634) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.609E+010 hours (3.17E+009 days) Half-Life from Model Lake : 8.301E+011 hours (3.459E+010 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 6.22e-005 0.427 1000 Water 3.55 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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