Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(7E,17E)-5-Oxoophiobola-3,7,17,19-tetraen-25-al
O=C/C1=C/C[C@H]3[C@H](CC[C@@]3(C[C@@H]2\C(=C/C(=O)[C@H]12)C)C)[C@H](\C=C\C=C(/C)C)C
InChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3/b8-6+,19-9-/t17-,20+,21+,22-,24+,25+/m0/s1
RKNMPQSLAZUFIT-YYBVSEIZSA-N
CSID:9466524, http://www.chemspider.com/Chemical-Structure.9466524.html (accessed 22:05, Jun 15, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.02 (Adapted Stein & Brown method) Melting Pt (deg C): 174.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 4.64E-007 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): 0.01402 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0091941 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 : 3.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -4.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6806 Biowin2 (Non-Linear Model) : 0.9431 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1769 (months ) Biowin4 (Primary Survey Model) : 3.3399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0211 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): 6.19E-005 Pa (4.64E-007 mm Hg) Log Koa (Koawin est ): 11.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0485 Octanol/air (Koa) model: 0.0542 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.8556 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.067 Min Ozone Reaction: OVERALL Ozone Rate Constant = 108.576752 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.199 Min Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.172E+004 Log Koc: 4.962 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 = 4.299 (BCF = 1.992e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 3.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3280 hours (136.6 days) Half-Life from Model Lake : 3.594E+004 hours (1497 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.64 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 0.00211 0.19 1000 Water 1.97 1.44e+003 1000 Soil 32.3 2.88e+003 1000 Sediment 65.7 1.3e+004 0 Persistence Time: 4.3e+003 hr
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