3-(4-Chlorophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine
CN(C)CCC(c1ccc(cc1)Cl)c2ccccn2
InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
SOYKEARSMXGVTM-UHFFFAOYSA-N
CSID:2624, http://www.chemspider.com/Chemical-Structure.2624.html (accessed 11:42, Nov 30, 2023)
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) = 3.82 Log Kow (Exper. database match) = 3.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.08 (Adapted Stein & Brown method) Melting Pt (deg C): 116.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-005 (Modified Grain method) BP (exp database): 142 @ 1 mm Hg deg C Subcooled liquid VP: 8.96E-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): 4529 log Kow used: 3.38 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5500 mg/L (37 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 345.47 mg/L Wat Sol (Exper. database match) = 5500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (exp database) Log Kaw used: -7.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1291 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8415 (months ) Biowin4 (Primary Survey Model) : 2.9107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0619 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9519 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): 0.0119 Pa (8.96E-005 mm Hg) Log Koa (Koawin est ): 11.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000251 Octanol/air (Koa) model: 0.0354 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00899 Mackay model : 0.0197 Octanol/air (Koa) model: 0.739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5413 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.33E+005 Log Koc: 5.124 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 = 1.903 (BCF = 79.91) log Kow used: 3.38 (expkow database) Volatilization from Water: Henry LC: 4.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.385E+006 hours (9.936E+004 days) Half-Life from Model Lake : 2.601E+007 hours (1.084E+006 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00195 3 1000 Water 9.56 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.608 1.3e+004 0 Persistence Time: 2.76e+003 hr
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