N-[2-(3,4-Dichlorophenyl)ethyl]-N-[2-(1-pyrrolidinyl)ethyl]-2-propen-1-amine
C=CCN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2
InChI=1S/C17H24Cl2N2/c1-2-8-20(12-13-21-9-3-4-10-21)11-7-15-5-6-16(18)17(19)14-15/h2,5-6,14H,1,3-4,7-13H2
IKFDBDJFYBCATB-UHFFFAOYSA-N
CSID:7973202, http://www.chemspider.com/Chemical-Structure.7973202.html (accessed 12:34, Apr 18, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.96 (Adapted Stein & Brown method) Melting Pt (deg C): 141.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 8.094 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.555E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1290 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4782 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4003 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1548 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1229 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 11.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.6665 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+005 Log Koc: 5.294 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 = 2.932 (BCF = 854.8) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.356E+005 hours (3.065E+004 days) Half-Life from Model Lake : 8.025E+006 hours (3.344E+005 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00189 1.13 1000 Water 3.67 4.32e+003 1000 Soil 86.9 8.64e+003 1000 Sediment 9.42 3.89e+004 0 Persistence Time: 7.84e+003 hr
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