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2-Chloro-1-(2,4-diisopropylphenyl)-1-propanone
CC(C)c1ccc(c(c1)C(C)C)C(=O)C(C)Cl
InChI=1S/C15H21ClO/c1-9(2)12-6-7-13(15(17)11(5)16)14(8-12)10(3)4/h6-11H,1-5H3
WUCJYJOSSJSMQN-UHFFFAOYSA-N
CSID:2966457, http://www.chemspider.com/Chemical-Structure.2966457.html (accessed 03:46, Jul 4, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.74 (Adapted Stein & Brown method) Melting Pt (deg C): 71.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000327 (Modified Grain method) Subcooled liquid VP: 0.000889 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): 0.7393 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.471E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -3.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6320 Biowin2 (Non-Linear Model) : 0.1503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2952 (weeks-months) Biowin4 (Primary Survey Model) : 3.2231 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0355 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5832 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): 0.119 Pa (0.000889 mm Hg) Log Koa (Koawin est ): 8.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-005 Octanol/air (Koa) model: 6.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000913 Mackay model : 0.00202 Octanol/air (Koa) model: 0.005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5282 E-12 cm3/molecule-sec Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3508 Log Koc: 3.545 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 = 2.508 (BCF = 322.1) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.74E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.12 hours (2.297 days) Half-Life from Model Lake : 734.6 hours (30.61 days) Removal In Wastewater Treatment: Total removal: 84.43 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.61 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.424 16.5 1000 Water 9.06 900 1000 Soil 54.6 1.8e+003 1000 Sediment 35.9 8.1e+003 0 Persistence Time: 1.59e+003 hr
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