Try beta.chemspider
N,N'-Bis(3-aminopropyl)-1,7-heptanediamine
C(CCCNCCCN)CCCNCCCN
InChI=1S/C13H32N4/c14-8-6-12-16-10-4-2-1-3-5-11-17-13-7-9-15/h16-17H,1-15H2
SPMJPPVCVHLSGJ-UHFFFAOYSA-N
CSID:430832, http://www.chemspider.com/Chemical-Structure.430832.html (accessed 20:19, Apr 24, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.11 (Adapted Stein & Brown method) Melting Pt (deg C): 130.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-006 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 5.457e+004 log Kow used: 0.79 (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 : 6.76E-016 atm-m3/mole Group Method: 7.56E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.403E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -13.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2465 Biowin2 (Non-Linear Model) : 0.9816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7568 (weeks ) Biowin4 (Primary Survey Model) : 3.6682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7605 Biowin6 (MITI Non-Linear Model): 0.4787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8831 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): 0.0113 Pa (8.47E-005 mm Hg) Log Koa (Koawin est ): 14.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000266 Octanol/air (Koa) model: 54.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0095 Mackay model : 0.0208 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.9955 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.25E+004 Log Koc: 4.352 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: 0.79 (estimated) Volatilization from Water: Henry LC: 7.56E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.211E+014 hours (5.045E+012 days) Half-Life from Model Lake : 1.321E+015 hours (5.504E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.74e-010 1.06 1000 Water 36.1 360 1000 Soil 63.9 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 599 hr
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