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N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-phenoxy-1-propanamine
c1ccc(cc1)OCCCNCC2COc3ccccc3O2
InChI=1S/C18H21NO3/c1-2-7-15(8-3-1)20-12-6-11-19-13-16-14-21-17-9-4-5-10-18(17)22-16/h1-5,7-10,16,19H,6,11-14H2
ASCYZSIDASIKRQ-UHFFFAOYSA-N
CSID:167275, http://www.chemspider.com/Chemical-Structure.167275.html (accessed 07:16, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.53 (Adapted Stein & Brown method) Melting Pt (deg C): 149.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-007 (Modified Grain method) Subcooled liquid VP: 5.77E-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): 91.06 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: 1.04E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.350E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2827 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4097 (weeks-months) Biowin4 (Primary Survey Model) : 3.6953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7443 Biowin6 (MITI Non-Linear Model): 0.6161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9301 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): 0.000769 Pa (5.77E-006 mm Hg) Log Koa (Koawin est ): 12.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0039 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.123 Mackay model : 0.238 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.4134 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.815E+004 Log Koc: 4.893 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 = 2.132 (BCF = 135.7) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.04E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.741E+005 hours (4.059E+004 days) Half-Life from Model Lake : 1.063E+007 hours (4.428E+005 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0079 1.6 1000 Water 12.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 1.34 8.1e+003 0 Persistence Time: 1.71e+003 hr
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