1-{4-[3-(4-Chlorophenyl)propyl]-2,5-dimethoxyphenyl}-2-propanamine
CC(CC1=C(C=C(C(=C1)OC)CCCC2=CC=C(C=C2)Cl)OC)N
InChI=1S/C20H26ClNO2/c1-14(22)11-17-13-19(23-2)16(12-20(17)24-3)6-4-5-15-7-9-18(21)10-8-15/h7-10,12-14H,4-6,11,22H2,1-3H3
NBVUSYYQRXPQSV-UHFFFAOYSA-N
CSID:9006843, http://www.chemspider.com/Chemical-Structure.9006843.html (accessed 04:49, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.04 (Adapted Stein & Brown method) Melting Pt (deg C): 167.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.7252 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.282E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -7.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9812 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9074 (months ) Biowin4 (Primary Survey Model) : 3.1724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0107 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3494 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 13.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 8.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.8606 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.190 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.202E+005 Log Koc: 5.343 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 = 3.765 (BCF = 5824) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 4.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+006 hours (1.036E+005 days) Half-Life from Model Lake : 2.714E+007 hours (1.131E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00193 2.38 1000 Water 3 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.75e+003 hr
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