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N,N-Diethyl-4-[(octylamino)methyl]aniline
CCCCCCCCNCc1ccc(cc1)N(CC)CC
InChI=1S/C19H34N2/c1-4-7-8-9-10-11-16-20-17-18-12-14-19(15-13-18)21(5-2)6-3/h12-15,20H,4-11,16-17H2,1-3H3
LMZPXLYYKCLVGS-UHFFFAOYSA-N
CSID:3910142, http://www.chemspider.com/Chemical-Structure.3910142.html (accessed 21:48, May 21, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.31 (Adapted Stein & Brown method) Melting Pt (deg C): 119.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-006 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 0.8222 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -4.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6662 Biowin2 (Non-Linear Model) : 0.4048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6252 (weeks-months) Biowin4 (Primary Survey Model) : 3.4530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2195 Biowin6 (MITI Non-Linear Model): 0.0627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7731 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): 0.00577 Pa (4.33E-005 mm Hg) Log Koa (Koawin est ): 11.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00052 Octanol/air (Koa) model: 0.0296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0184 Mackay model : 0.0399 Octanol/air (Koa) model: 0.703 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.0086 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.832 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.806E+004 Log Koc: 4.833 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 = 2.522 (BCF = 332.8) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 2.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3657 hours (152.4 days) Half-Life from Model Lake : 4.004E+004 hours (1668 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.0163 0.894 1000 Water 3.59 900 1000 Soil 33.9 1.8e+003 1000 Sediment 62.5 8.1e+003 0 Persistence Time: 2.58e+003 hr
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