Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2Z)-2-{(1S,3S,5R,6R,10S)-1,10-Dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E,7E)-2,6,10-trimethyl-1,3,5,7,9-undecapentaen-1-yl]-2-oxaspiro[4.5]dec-7-ylidene}propanal
O=C\C(=C1/[C@H]([C@]2([C@@](O)(CC1)C)[C@@H](O)O[C@H](\C=C(\C=C\C=C(\C=C\C=C(/C)C)C)C)C2)CCCO)C
InChI=1S/C30H44O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h7-8,10-13,18,20,25,27-28,31,33-34H,9,14-17,19H2,1-6H3/b11-7+,13-8+,22-12+,23-18+,26-24-/t25-,27-,28+,29+,30+/m1/s1
GRUFCNNJWIBQMG-MZGKLJOFSA-N
CSID:8871581, http://www.chemspider.com/Chemical-Structure.8871581.html (accessed 16:04, Jun 3, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.67 (Adapted Stein & Brown method) Melting Pt (deg C): 261.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-017 (Modified Grain method) Subcooled liquid VP: 6.03E-015 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): 0.001828 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.442E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -10.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4037 Biowin2 (Non-Linear Model) : 0.2086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0374 (months ) Biowin4 (Primary Survey Model) : 3.2874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4311 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8573 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): 8.04E-013 Pa (6.03E-015 mm Hg) Log Koa (Koawin est ): 17.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+006 Octanol/air (Koa) model: 5.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 486.6563 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.825 Min Ozone Reaction: OVERALL Ozone Rate Constant = 54.570747 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.240 Min 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 : 7626 Log Koc: 3.882 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 = 4.431 (BCF = 2.699e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 4.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.593E+009 hours (1.081E+008 days) Half-Life from Model Lake : 2.829E+010 hours (1.179E+009 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00276 0.258 1000 Water 1.79 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.42e+003 hr
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