Try beta.chemspider
N,N'-Bis(2-chlorobenzyl)-2,7-octanediamine
CC(CCCCC(C)NCc1ccccc1Cl)NCc2ccccc2Cl
InChI=1S/C22H30Cl2N2/c1-17(25-15-19-11-5-7-13-21(19)23)9-3-4-10-18(2)26-16-20-12-6-8-14-22(20)24/h5-8,11-14,17-18,25-26H,3-4,9-10,15-16H2,1-2H3
QZSFIPQJTYRURX-UHFFFAOYSA-N
CSID:22024, http://www.chemspider.com/Chemical-Structure.22024.html (accessed 05:59, Jul 9, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.47 (Adapted Stein & Brown method) Melting Pt (deg C): 176.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.0516 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -8.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5031 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9655 (months ) Biowin4 (Primary Survey Model) : 3.0360 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3278 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7789 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): 5.37E-005 Pa (4.03E-007 mm Hg) Log Koa (Koawin est ): 15.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0558 Octanol/air (Koa) model: 406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.0847 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.371E+006 Log Koc: 6.804 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 = 4.550 (BCF = 3.544e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 9.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+007 hours (4.953E+005 days) Half-Life from Model Lake : 1.297E+008 hours (5.403E+006 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.000758 1.3 1000 Water 1.38 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 5.93e+003 hr
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