3-[(2-Aminoethyl)amino]-2-{[(2-aminoethyl)amino]methyl}propanal
C(CNCC(CNCCN)C=O)N
InChI=1S/C8H20N4O/c9-1-3-11-5-8(7-13)6-12-4-2-10/h7-8,11-12H,1-6,9-10H2
BIJUMIIQWOKWMO-UHFFFAOYSA-N
CSID:4450193, http://www.chemspider.com/Chemical-Structure.4450193.html (accessed 10:41, Mar 29, 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) = -3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.77 (Adapted Stein & Brown method) Melting Pt (deg C): 106.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000102 (Modified Grain method) Subcooled liquid VP: 0.000643 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): 1e+006 log Kow used: -3.23 (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: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-019 atm-m3/mole Group Method: 2.94E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.527E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.23 (KowWin est) Log Kaw used: -17.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5579 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9032 (weeks ) Biowin4 (Primary Survey Model) : 3.9459 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9424 Biowin6 (MITI Non-Linear Model): 0.7637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6579 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): 0.0857 Pa (0.000643 mm Hg) Log Koa (Koawin est ): 14.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E-005 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00126 Mackay model : 0.00279 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4497 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.547 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.9 Log Koc: 2.053 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 = 0.500 (BCF = 3.162) log Kow used: -3.23 (estimated) Volatilization from Water: Henry LC: 2.94E-022 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.733E+018 hours (1.139E+017 days) Half-Life from Model Lake : 2.981E+019 hours (1.242E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.94e-015 0.852 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight