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N-{[5-(3-Chloro-4-methoxyphenyl)-2-furyl]methyl}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-1-propanamine
Cn1c(nnn1)SCCCNCc2ccc(o2)c3ccc(c(c3)Cl)OC
InChI=1S/C17H20ClN5O2S/c1-23-17(20-21-22-23)26-9-3-8-19-11-13-5-7-15(25-13)12-4-6-16(24-2)14(18)10-12/h4-7,10,19H,3,8-9,11H2,1-2H3
YSKOORIGNGDTCZ-UHFFFAOYSA-N
CSID:4986414, http://www.chemspider.com/Chemical-Structure.4986414.html (accessed 03:18, Jun 10, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.06 (Adapted Stein & Brown method) Melting Pt (deg C): 217.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 25.89 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.522E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -11.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6633 Biowin2 (Non-Linear Model) : 0.2241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0884 (months ) Biowin4 (Primary Survey Model) : 3.2345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0905 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2235 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 15.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.1910 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.939E+006 Log Koc: 6.468 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 = 2.112 (BCF = 129.4) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 4.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.834E+010 hours (1.181E+009 days) Half-Life from Model Lake : 3.092E+011 hours (1.288E+010 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 1.75e-005 1.58 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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