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2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)-2-cyclohexene-1-carbaldehyde
CC1=CCCC(C1C=O)(C)CCC=C(C)C
InChI=1S/C15H24O/c1-12(2)7-5-9-15(4)10-6-8-13(3)14(15)11-16/h7-8,11,14H,5-6,9-10H2,1-4H3
GRFURJUXEIHENU-UHFFFAOYSA-N
CSID:478725, http://www.chemspider.com/Chemical-Structure.478725.html (accessed 20:22, Apr 26, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.31 (Adapted Stein & Brown method) Melting Pt (deg C): 54.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00128 (Modified Grain method) Subcooled liquid VP: 0.00237 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): 0.5614 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.611E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -1.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7433 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5224 (weeks-months) Biowin4 (Primary Survey Model) : 3.5730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7003 Biowin6 (MITI Non-Linear Model): 0.6557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0105 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): 0.316 Pa (0.00237 mm Hg) Log Koa (Koawin est ): 6.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-006 Octanol/air (Koa) model: 1.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000343 Mackay model : 0.000759 Octanol/air (Koa) model: 0.000149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0486 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2556 Log Koc: 3.408 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 = 3.615 (BCF = 4120) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 0.00128 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.194 hours Half-Life from Model Lake : 148.4 hours (6.183 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.72 percent Total sludge adsorption: 86.88 percent Total to Air: 2.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.011 0.256 1000 Water 5.08 900 1000 Soil 55.8 1.8e+003 1000 Sediment 39.1 8.1e+003 0 Persistence Time: 1.55e+003 hr
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