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N,N-Bis(2-chloroethyl)-4-(1-piperidinylmethyl)aniline
c1cc(ccc1CN2CCCCC2)N(CCCl)CCCl
InChI=1S/C16H24Cl2N2/c17-8-12-20(13-9-18)16-6-4-15(5-7-16)14-19-10-2-1-3-11-19/h4-7H,1-3,8-14H2
LKEHDKKBADQSEJ-UHFFFAOYSA-N
CSID:279040, http://www.chemspider.com/Chemical-Structure.279040.html (accessed 21:57, Apr 23, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.06 (Adapted Stein & Brown method) Melting Pt (deg C): 142.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-007 (Modified Grain method) Subcooled liquid VP: 9.27E-006 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): 8.501 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.962E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0359 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6465 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6156 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1199 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2281 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): 0.00124 Pa (9.27E-006 mm Hg) Log Koa (Koawin est ): 11.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00243 Octanol/air (Koa) model: 0.0341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0806 Mackay model : 0.163 Octanol/air (Koa) model: 0.732 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.9706 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.930 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.833E+004 Log Koc: 4.452 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 = 2.977 (BCF = 948) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.808E+004 hours (4087 days) Half-Life from Model Lake : 1.07E+006 hours (4.459E+004 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00557 0.898 1000 Water 4.5 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 13.3 3.89e+004 0 Persistence Time: 6e+003 hr
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