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N-(2,4-Dimethoxy-3-methylbenzyl)-1,2-diphenylethanamine
Cc1c(ccc(c1OC)CNC(Cc2ccccc2)c3ccccc3)OC
InChI=1S/C24H27NO2/c1-18-23(26-2)15-14-21(24(18)27-3)17-25-22(20-12-8-5-9-13-20)16-19-10-6-4-7-11-19/h4-15,22,25H,16-17H2,1-3H3
NTDZDEGTHKCBEQ-UHFFFAOYSA-N
CSID:2379735, http://www.chemspider.com/Chemical-Structure.2379735.html (accessed 15:03, Apr 26, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.22 (Adapted Stein & Brown method) Melting Pt (deg C): 182.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-009 (Modified Grain method) Subcooled liquid VP: 2.3E-007 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): 0.347 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.183E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -8.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3586 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2028 (months ) Biowin4 (Primary Survey Model) : 3.3964 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0337 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): 3.07E-005 Pa (2.3E-007 mm Hg) Log Koa (Koawin est ): 14.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0978 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.887 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.8219 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.945 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.319E+006 Log Koc: 6.120 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 = 3.980 (BCF = 9543) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 4.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.479E+007 hours (1.033E+006 days) Half-Life from Model Lake : 2.705E+008 hours (1.127E+007 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.000617 0.865 1000 Water 2.25 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 49.4 1.3e+004 0 Persistence Time: 5.24e+003 hr
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