2-(Chloromethyl)-1-(3-chloropropyl)piperidine
C1CCN(C(C1)CCl)CCCCl
InChI=1S/C9H17Cl2N/c10-5-3-7-12-6-2-1-4-9(12)8-11/h9H,1-8H2
DJDLKHMZWYZCFR-UHFFFAOYSA-N
CSID:117878, http://www.chemspider.com/Chemical-Structure.117878.html (accessed 09:50, Apr 19, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.61 (Adapted Stein & Brown method) Melting Pt (deg C): 52.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00373 (Modified Grain method) Subcooled liquid VP: 0.0067 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): 591.8 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 915.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -3.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2195 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1336 (months ) Biowin4 (Primary Survey Model) : 3.0553 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2933 Biowin6 (MITI Non-Linear Model): 0.0421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6047 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): 0.893 Pa (0.0067 mm Hg) Log Koa (Koawin est ): 6.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E-006 Octanol/air (Koa) model: 1.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000269 Octanol/air (Koa) model: 9E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8829 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.680 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2386 Log Koc: 3.378 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 = 1.847 (BCF = 70.25) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 79.35 hours (3.306 days) Half-Life from Model Lake : 987.1 hours (41.13 days) Removal In Wastewater Treatment: Total removal: 9.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.20 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.226 7.36 1000 Water 14.4 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.768 1.3e+004 0 Persistence Time: 1.53e+003 hr
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