Try beta.chemspider
1-[2,3-Dimethoxy-4-(3-phenylpropyl)phenyl]-2-propanamine
CC(CC1=C(C(=C(C=C1)CCCC2=CC=CC=C2)OC)OC)N
InChI=1S/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3
KCLVWBXTFNWCNT-UHFFFAOYSA-N
CSID:8578759, http://www.chemspider.com/Chemical-Structure.8578759.html (accessed 09:31, Apr 25, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.35 (Adapted Stein & Brown method) Melting Pt (deg C): 156.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-007 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 11.42 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.259E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -7.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3081 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2122 (months ) Biowin4 (Primary Survey Model) : 3.3923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0938 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1756 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): 0.000587 Pa (4.4E-006 mm Hg) Log Koa (Koawin est ): 12.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00511 Octanol/air (Koa) model: 0.443 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0346 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.388E+005 Log Koc: 5.142 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 = 2.871 (BCF = 743.1) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 5.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.751E+006 hours (7.296E+004 days) Half-Life from Model Lake : 1.91E+007 hours (7.959E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00295 2.31 1000 Water 7.54 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 10.3 1.3e+004 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight