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N-[(2-Methoxy-1-naphthyl)methyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-1-propanamine
Cn1c(nnn1)SCCCNCc2c3ccccc3ccc2OC
InChI=1S/C17H21N5OS/c1-22-17(19-20-21-22)24-11-5-10-18-12-15-14-7-4-3-6-13(14)8-9-16(15)23-2/h3-4,6-9,18H,5,10-12H2,1-2H3
UYVSIVZZUHHOGL-UHFFFAOYSA-N
CSID:3912506, http://www.chemspider.com/Chemical-Structure.3912506.html (accessed 16:56, May 21, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.18 (Adapted Stein & Brown method) Melting Pt (deg C): 205.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-010 (Modified Grain method) Subcooled liquid VP: 6.49E-008 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): 171.9 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.085E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -11.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8698 Biowin2 (Non-Linear Model) : 0.8161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4065 (weeks-months) Biowin4 (Primary Survey Model) : 3.4726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0616 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5303 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): 8.65E-006 Pa (6.49E-008 mm Hg) Log Koa (Koawin est ): 14.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.347 Octanol/air (Koa) model: 95.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.4334 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.004E+006 Log Koc: 6.002 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 = 1.648 (BCF = 44.48) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 7.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.539E+010 hours (6.413E+008 days) Half-Life from Model Lake : 1.679E+011 hours (6.996E+009 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 1.05e-005 1.22 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.322 8.1e+003 0 Persistence Time: 1.79e+003 hr
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