Try beta.chemspider
N-{2,2,2-Trichloro-1-[(3-methylphenyl)amino]ethyl}heptanamide
CCCCCCC(=O)NC(C(Cl)(Cl)Cl)Nc1cccc(c1)C
InChI=1S/C16H23Cl3N2O/c1-3-4-5-6-10-14(22)21-15(16(17,18)19)20-13-9-7-8-12(2)11-13/h7-9,11,15,20H,3-6,10H2,1-2H3,(H,21,22)
DVDZBLPWUHFOEG-UHFFFAOYSA-N
CSID:3323777, http://www.chemspider.com/Chemical-Structure.3323777.html (accessed 00:32, Jun 1, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.16 (Adapted Stein & Brown method) Melting Pt (deg C): 192.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-009 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.3445 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.934E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1948 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6936 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0649 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5745 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): 4.35E-005 Pa (3.26E-007 mm Hg) Log Koa (Koawin est ): 13.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.069 Octanol/air (Koa) model: 3.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.714 Mackay model : 0.847 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0871 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.891E+004 Log Koc: 4.277 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 = 3.050 (BCF = 1123) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.652E+006 hours (4.022E+005 days) Half-Life from Model Lake : 1.053E+008 hours (4.387E+006 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.000738 2.04 1000 Water 3.18 4.32e+003 1000 Soil 85.3 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 8.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight