Try beta.chemspider
4-(4-Chloro-3-methylphenoxy)-N-(2-ethylhexyl)butanamide
CCCCC(CC)CNC(=O)CCCOc1ccc(c(c1)C)Cl
InChI=1S/C19H30ClNO2/c1-4-6-8-16(5-2)14-21-19(22)9-7-12-23-17-10-11-18(20)15(3)13-17/h10-11,13,16H,4-9,12,14H2,1-3H3,(H,21,22)
QDEPXCRMQUEGIP-UHFFFAOYSA-N
CSID:3282084, http://www.chemspider.com/Chemical-Structure.3282084.html (accessed 14:39, Jun 16, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.33 (Adapted Stein & Brown method) Melting Pt (deg C): 189.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-009 (Modified Grain method) Subcooled liquid VP: 3.23E-007 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): 0.04546 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.041E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -7.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9085 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3526 (weeks-months) Biowin4 (Primary Survey Model) : 3.6751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4405 Biowin6 (MITI Non-Linear Model): 0.2218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0489 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): 4.31E-005 Pa (3.23E-007 mm Hg) Log Koa (Koawin est ): 13.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0697 Octanol/air (Koa) model: 6.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4239 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.275 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.449E+004 Log Koc: 4.927 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 = 2.484 (BCF = 304.9) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 1.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.725E+005 hours (4.052E+004 days) Half-Life from Model Lake : 1.061E+007 hours (4.42E+005 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.0152 4.55 1000 Water 3.17 900 1000 Soil 45 1.8e+003 1000 Sediment 51.8 8.1e+003 0 Persistence Time: 3.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight