Try beta.chemspider
- Double-bond stereo
- 6 of 7 defined stereocentres
(7E,14xi)-3-Hydroxy-5-oxoophiobola-7,19-dien-25-al
O=C/C2=C/C[C@H]1C(CC[C@@]1(C[C@H]3[C@@H]2C(=O)C[C@]3(O)C)C)[C@@H](C)CC\C=C(/C)C
InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19?,20-,21-,23+,24+,25+/m0/s1
PLWMYIADTRHIMY-HIKLXFJZSA-N
CSID:8493472, http://www.chemspider.com/Chemical-Structure.8493472.html (accessed 18:09, May 21, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.71 (Adapted Stein & Brown method) Melting Pt (deg C): 193.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-011 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.6415 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0241 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 : 3.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.824E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -8.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4871 Biowin2 (Non-Linear Model) : 0.6900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9205 (months ) Biowin4 (Primary Survey Model) : 3.1575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4374 Biowin6 (MITI Non-Linear Model): 0.0641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2027 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 13.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 19.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.5574 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.735 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 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 : 4121 Log Koc: 3.615 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 = 3.152 (BCF = 1418) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 3.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.654E+007 hours (1.523E+006 days) Half-Life from Model Lake : 3.987E+008 hours (1.661E+007 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00856 0.437 1000 Water 8.68 1.44e+003 1000 Soil 64.8 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 2.27e+003 hr
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