Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2Z,6R)-2-Methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-heptenal
O=C/1/C=C(\C(=O)\C=C\1[C@@H](CC/C=C(\C=O)C)C)C
InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5-/t11-/m1/s1
RBVBEULSUHQTPE-GULOHRGCSA-N
CSID:8620018, http://www.chemspider.com/Chemical-Structure.8620018.html (accessed 06:16, Jun 1, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.27 (Adapted Stein & Brown method) Melting Pt (deg C): 125.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-006 (Modified Grain method) Subcooled liquid VP: 3.48E-005 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): 60.72 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.825E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -9.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9286 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6322 (weeks-months) Biowin4 (Primary Survey Model) : 3.6446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6942 Biowin6 (MITI Non-Linear Model): 0.6745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3983 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): 0.00464 Pa (3.48E-005 mm Hg) Log Koa (Koawin est ): 12.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000647 Octanol/air (Koa) model: 0.824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.0492 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1019 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.756 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.458000 E-17 cm3/molecule-sec Half-Life = 0.331 Days (at 7E11 mol/cm3) Half-Life = 7.954 Hrs Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.42 Log Koc: 1.422 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 = 1.654 (BCF = 45.1) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 8.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+008 hours (4.58E+006 days) Half-Life from Model Lake : 1.199E+009 hours (4.996E+007 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 6.54e-005 2.44 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
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