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6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone
Cc1cc2c(c(c1CCCl)C)C(=O)C(C2)(C)C
InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3
CPNGMVOUDSBLOG-UHFFFAOYSA-N
CSID:118985, http://www.chemspider.com/Chemical-Structure.118985.html (accessed 19:31, May 5, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.57 (Adapted Stein & Brown method) Melting Pt (deg C): 118.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000128 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): 0.6118 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.090E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -3.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5584 Biowin2 (Non-Linear Model) : 0.0934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9378 (months ) Biowin4 (Primary Survey Model) : 2.9355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1825 Biowin6 (MITI Non-Linear Model): 0.0404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1204 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): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 9.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 0.000266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 0.0208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1093 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3683 Log Koc: 3.566 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 = 2.592 (BCF = 391.1) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 5.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 176.9 hours (7.37 days) Half-Life from Model Lake : 2062 hours (85.93 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.65 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 0.105 6.24 1000 Water 6.24 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 41.4 1.3e+004 0 Persistence Time: 2.67e+003 hr
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