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N-[2-(1-Cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)-1-propanamine
CCC(c1ccc(c(c1)OC)OC)NCCC2=CCCCC2
InChI=1S/C19H29NO2/c1-4-17(20-13-12-15-8-6-5-7-9-15)16-10-11-18(21-2)19(14-16)22-3/h8,10-11,14,17,20H,4-7,9,12-13H2,1-3H3
BQAMJZYHAOMYLQ-UHFFFAOYSA-N
CSID:2198056, http://www.chemspider.com/Chemical-Structure.2198056.html (accessed 15:21, Apr 23, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.20 (Adapted Stein & Brown method) Melting Pt (deg C): 137.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 3.88 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.451E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -5.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0207 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4368 (weeks-months) Biowin4 (Primary Survey Model) : 3.6075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4826 Biowin6 (MITI Non-Linear Model): 0.2830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4019 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): 0.00253 Pa (1.9E-005 mm Hg) Log Koa (Koawin est ): 11.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.0396 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.041 Mackay model : 0.0865 Octanol/air (Koa) model: 0.76 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.1541 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.608E+004 Log Koc: 4.820 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 = 3.347 (BCF = 2222) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.695E+004 hours (1540 days) Half-Life from Model Lake : 4.033E+005 hours (1.68E+004 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.011 0.403 1000 Water 9.2 900 1000 Soil 54.3 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 1.66e+003 hr
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