Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1S,4E,6S,9S)-6-[(2E,4E)-6-Hydroxy-6-methyl-1-oxo-2,4-heptadien-2-yl]-9-methyl-10-oxabicyclo[7.1.0]dec-4-ene-4-carbaldehyde
CC(C)(O)/C=C/C=C(/C=O)[C@@H]1/C=C(\CC[C@@H]2O[C@@]2(C)CC1)C=O
InChI=1S/C19H26O4/c1-18(2,22)9-4-5-16(13-21)15-8-10-19(3)17(23-19)7-6-14(11-15)12-20/h4-5,9,11-13,15,17,22H,6-8,10H2,1-3H3/b9-4+,14-11+,16-5-/t15-,17-,19-/m0/s1
GKXYKSRLDXJJIP-MVCFCABJSA-N
CSID:9453580, http://www.chemspider.com/Chemical-Structure.9453580.html (accessed 02:11, Jul 2, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.30 (Adapted Stein & Brown method) Melting Pt (deg C): 158.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-009 (Modified Grain method) Subcooled liquid VP: 4.07E-008 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): 115.1 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14260 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.370E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -11.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4500 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1072 (months ) Biowin4 (Primary Survey Model) : 3.4650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8541 Biowin6 (MITI Non-Linear Model): 0.5917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7785 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): 5.43E-006 Pa (4.07E-008 mm Hg) Log Koa (Koawin est ): 14.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.553 Octanol/air (Koa) model: 168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.9525 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.911 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.025400 E-17 cm3/molecule-sec Half-Life = 0.566 Days (at 7E11 mol/cm3) Half-Life = 13.580 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.69 Log Koc: 1.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.159E+001 L/mol-sec Ka Half-Life at pH 7: 6.919 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.491 (BCF = 30.97) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.129E+010 hours (1.721E+009 days) Half-Life from Model Lake : 4.505E+011 hours (1.877E+010 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 3.39e-006 1.61 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
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