Try beta.chemspider
2-(1,3-Benzodioxol-5-yl)-N-(4-ethoxybenzyl)-N-(4-ethylbenzyl)ethanamine
CCc1ccc(cc1)CN(CCc2ccc3c(c2)OCO3)Cc4ccc(cc4)OCC
InChI=1S/C27H31NO3/c1-3-21-5-7-23(8-6-21)18-28(19-24-9-12-25(13-10-24)29-4-2)16-15-22-11-14-26-27(17-22)31-20-30-26/h5-14,17H,3-4,15-16,18-20H2,1-2H3
PMFRHYULUAJIEK-UHFFFAOYSA-N
CSID:953484, http://www.chemspider.com/Chemical-Structure.953484.html (accessed 04:34, 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) = 7.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.36 (Adapted Stein & Brown method) Melting Pt (deg C): 220.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-011 (Modified Grain method) Subcooled liquid VP: 9.96E-009 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): 0.02085 log Kow used: 7.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.10 (KowWin est) Log Kaw used: -9.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8486 Biowin2 (Non-Linear Model) : 0.9402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6976 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0516 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0422 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2399 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): 1.33E-006 Pa (9.96E-009 mm Hg) Log Koa (Koawin est ): 16.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26 Octanol/air (Koa) model: 2.22E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.9903 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.154E+007 Log Koc: 7.062 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 = 4.669 (BCF = 4.668e+004) log Kow used: 7.10 (estimated) Volatilization from Water: Henry LC: 3.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.508E+008 hours (1.462E+007 days) Half-Life from Model Lake : 3.827E+009 hours (1.595E+008 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.000384 1.4 1000 Water 0.655 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.44e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight