Try beta.chemspider
1-(1,3-Benzodioxol-5-yl)-N-benzyl-2-propanamine
CC(Cc1ccc2c(c1)OCO2)NCc3ccccc3
InChI=1S/C17H19NO2/c1-13(18-11-14-5-3-2-4-6-14)9-15-7-8-16-17(10-15)20-12-19-16/h2-8,10,13,18H,9,11-12H2,1H3
DWLUHTUYTBWOLO-UHFFFAOYSA-N
CSID:15110233, http://www.chemspider.com/Chemical-Structure.15110233.html (accessed 07:08, Jun 17, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.17 (Adapted Stein & Brown method) Melting Pt (deg C): 130.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-006 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 73.31 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.204E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -8.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2197 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4593 (weeks-months) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2584 Biowin6 (MITI Non-Linear Model): 0.1170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3296 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 12.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 0.264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.4479 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.017E+004 Log Koc: 4.305 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 = 2.373 (BCF = 236.1) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.328E+006 hours (1.803E+005 days) Half-Life from Model Lake : 4.722E+007 hours (1.967E+006 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00162 1.73 1000 Water 11.1 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.56 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight