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3-Chloro-N-(2-isopropyl-6-methylphenyl)propanamide
Cc1cccc(c1NC(=O)CCCl)C(C)C
InChI=1S/C13H18ClNO/c1-9(2)11-6-4-5-10(3)13(11)15-12(16)7-8-14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
HJOYSVHQOMIWHS-UHFFFAOYSA-N
CSID:4237216, http://www.chemspider.com/Chemical-Structure.4237216.html (accessed 05:43, Jun 6, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.03 (Adapted Stein & Brown method) Melting Pt (deg C): 145.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-007 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 127 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.417E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8415 Biowin2 (Non-Linear Model) : 0.8316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2923 (weeks-months) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2826 Biowin6 (MITI Non-Linear Model): 0.0894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5930 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): 0.00216 Pa (1.62E-005 mm Hg) Log Koa (Koawin est ): 9.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00139 Octanol/air (Koa) model: 0.000509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0478 Mackay model : 0.1 Octanol/air (Koa) model: 0.0392 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3633 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1132 Log Koc: 3.054 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 = 1.398 (BCF = 24.98) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 6.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.465E+005 hours (6102 days) Half-Life from Model Lake : 1.598E+006 hours (6.658E+004 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.0465 11.5 1000 Water 14.9 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.6e+003 hr
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