Try beta.chemspider
3-(1,3-Benzodioxol-5-yl)-4-phenyl-1-butanamine
c1ccc(cc1)CC(CCN)c2ccc3c(c2)OCO3
InChI=1S/C17H19NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8-10,12,18H2
VOIZDQSLTVNUIJ-UHFFFAOYSA-N
CSID:2390234, http://www.chemspider.com/Chemical-Structure.2390234.html (accessed 10:54, Apr 24, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.24 (Adapted Stein & Brown method) Melting Pt (deg C): 141.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 45.03 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: 9.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.815E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -8.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2744 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.5245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4534 Biowin6 (MITI Non-Linear Model): 0.3330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5530 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): 0.00225 Pa (1.69E-005 mm Hg) Log Koa (Koawin est ): 12.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00133 Octanol/air (Koa) model: 0.778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0459 Mackay model : 0.0963 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.3444 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.872E+004 Log Koc: 4.458 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 = 2.564 (BCF = 366.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 9.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9867 hours (411.1 days) Half-Life from Model Lake : 1.078E+005 hours (4491 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.101 2.91 1000 Water 15.5 900 1000 Soil 78 1.8e+003 1000 Sediment 6.4 8.1e+003 0 Persistence Time: 1.2e+003 hr
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