N,N-Dibutyl-1-butanamine
CCCCN(CCCC)CCCC
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
IMFACGCPASFAPR-UHFFFAOYSA-N
CSID:7340, http://www.chemspider.com/Chemical-Structure.7340.html (accessed 09:37, Sep 30, 2023)
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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.38 (Adapted Stein & Brown method) Melting Pt (deg C): 0.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.157 (Mean VP of Antoine & Grain methods) MP (exp database): -70 deg C BP (exp database): 216.5 deg C VP (exp database): 9.34E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 82.23 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 142 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.368 mg/L Wat Sol (Exper. database match) = 142.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-004 atm-m3/mole Group Method: 1.77E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.657E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -1.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7793 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4298 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0995 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5219 Biowin6 (MITI Non-Linear Model): 0.5643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1968 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 12.5 Pa (0.0934 mm Hg) Log Koa (Koawin est ): 6.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E-007 Octanol/air (Koa) model: 3.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.7E-006 Mackay model : 1.93E-005 Octanol/air (Koa) model: 2.96E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.2395 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.4E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4219 Log Koc: 3.625 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 = 1.733 (BCF = 54.08) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.84 hours Half-Life from Model Lake : 134.2 hours (5.593 days) Removal In Wastewater Treatment: Total removal: 68.04 percent Total biodegradation: 0.38 percent Total sludge adsorption: 46.73 percent Total to Air: 20.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.579 2.42 1000 Water 19.5 208 1000 Soil 75.7 416 1000 Sediment 4.28 1.87e+003 0 Persistence Time: 260 hr
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