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2-(2,4-Dichlorophenoxy)-N-(3-methyl-1-pentyn-3-yl)propanamide
CCC(C)(C#C)NC(=O)C(C)Oc1ccc(cc1Cl)Cl
InChI=1S/C15H17Cl2NO2/c1-5-15(4,6-2)18-14(19)10(3)20-13-8-7-11(16)9-12(13)17/h1,7-10H,6H2,2-4H3,(H,18,19)
JKVAQZFSYDSZTR-UHFFFAOYSA-N
CSID:3423692, http://www.chemspider.com/Chemical-Structure.3423692.html (accessed 07:51, Apr 23, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.09 (Adapted Stein & Brown method) Melting Pt (deg C): 176.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-008 (Modified Grain method) Subcooled liquid VP: 2.4E-006 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): 2.105 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -7.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3912 Biowin2 (Non-Linear Model) : 0.0938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7671 (months ) Biowin4 (Primary Survey Model) : 3.1928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2038 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3574 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): 0.00032 Pa (2.4E-006 mm Hg) Log Koa (Koawin est ): 12.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00937 Octanol/air (Koa) model: 0.438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.253 Mackay model : 0.429 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2224 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.089 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9875 Log Koc: 3.995 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 = 2.620 (BCF = 417.1) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.707E+006 hours (1.544E+005 days) Half-Life from Model Lake : 4.043E+007 hours (1.685E+006 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.00181 10.2 1000 Water 8.08 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.11 1.3e+004 0 Persistence Time: 3e+003 hr
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