- 1 of 1 defined stereocentres
(6S)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one
Cc1ccc(cc1)[C@@H](C)CC(=O)C=C(C)C
InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1
NAAJVHHFAXWBOK-ZDUSSCGKSA-N
CSID:141048, http://www.chemspider.com/Chemical-Structure.141048.html (accessed 09:21, Mar 28, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.12 (Adapted Stein & Brown method) Melting Pt (deg C): 51.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000992 (Modified Grain method) Subcooled liquid VP: 0.00174 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): 4.853 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-005 atm-m3/mole Group Method: 8.68E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.818E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -3.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7607 Biowin2 (Non-Linear Model) : 0.6543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5489 (weeks-months) Biowin4 (Primary Survey Model) : 3.3764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3077 Biowin6 (MITI Non-Linear Model): 0.2109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6769 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): 0.232 Pa (0.00174 mm Hg) Log Koa (Koawin est ): 7.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-005 Octanol/air (Koa) model: 2.01E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000467 Mackay model : 0.00103 Octanol/air (Koa) model: 0.00161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.3384 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.375 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2271 Log Koc: 3.356 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 = 2.790 (BCF = 616) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 8.68E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 993.6 hours (41.4 days) Half-Life from Model Lake : 1.096E+004 hours (456.8 days) Removal In Wastewater Treatment: Total removal: 57.61 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.06 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0621 1.58 1000 Water 15 900 1000 Soil 72.8 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 1.19e+003 hr
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