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N-Ethyl-N'-{4-[(4-{[4-(ethylamino)butyl]amino}butyl)amino]butyl}-1,4-butanediamine
CCNCCCCNCCCCNCCCCNCCCCNCC
InChI=1S/C20H47N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h21-25H,3-20H2,1-2H3
NPPQUDMGFNXAFH-UHFFFAOYSA-N
CSID:327586, http://www.chemspider.com/Chemical-Structure.327586.html (accessed 06:26, Jun 17, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.89 (Adapted Stein & Brown method) Melting Pt (deg C): 177.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 290.5 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-018 atm-m3/mole Group Method: 6.00E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.159E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -16.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3464 Biowin2 (Non-Linear Model) : 0.9701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5311 (weeks-months) Biowin4 (Primary Survey Model) : 3.5482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7049 Biowin6 (MITI Non-Linear Model): 0.1897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0312 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): 9.84E-005 Pa (7.38E-007 mm Hg) Log Koa (Koawin est ): 18.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0305 Octanol/air (Koa) model: 1.26E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 429.4836 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.931 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.599E+005 Log Koc: 5.982 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 = 1.365 (BCF = 23.2) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 6E-021 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.845E+017 hours (7.689E+015 days) Half-Life from Model Lake : 2.013E+018 hours (8.388E+016 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.17e-013 0.598 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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