2-Chloro-N-(2-chloroethyl)-N-[2-(2,10,11-trimethoxy-4,5,6a,7-tetrahydro-6H-dibenzo[de,g]quinolin-6-yl)ethyl]ethanamine
COc1ccc2c(c1OC)-c3cc(cc4c3C(C2)N(CC4)CCN(CCCl)CCCl)OC
InChI=1S/C25H32Cl2N2O3/c1-30-19-14-18-6-9-29(13-12-28(10-7-26)11-8-27)21-15-17-4-5-22(31-2)25(32-3)24(17)20(16-19)23(18)21/h4-5,14,16,21H,6-13,15H2,1-3H3
RTNDRYZYCUQJIF-UHFFFAOYSA-N
CSID:380796, http://www.chemspider.com/Chemical-Structure.380796.html (accessed 22:57, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.97 (Adapted Stein & Brown method) Melting Pt (deg C): 242.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-012 (Modified Grain method) Subcooled liquid VP: 5.99E-010 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): 0.08104 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032216 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 : 1.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.032E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -13.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3911 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9596 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4731 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0668 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6039 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): 7.99E-008 Pa (5.99E-010 mm Hg) Log Koa (Koawin est ): 17.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.6 Octanol/air (Koa) model: 1.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.2338 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.190 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.115E+006 Log Koc: 6.909 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 = 2.885 (BCF = 766.6) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.012E+011 hours (3.339E+010 days) Half-Life from Model Lake : 8.741E+012 hours (3.642E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 5.98e-006 0.906 1000 Water 3.4 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.58 3.89e+004 0 Persistence Time: 8.79e+003 hr
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