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3-[5-(4,5-Dihydro-1H-imidazol-2-yl)-2-furyl]aniline
c1cc(cc(c1)N)c2ccc(o2)C3=NCCN3
InChI=1S/C13H13N3O/c14-10-3-1-2-9(8-10)11-4-5-12(17-11)13-15-6-7-16-13/h1-5,8H,6-7,14H2,(H,15,16)
DQKBFLVIAUBCNC-UHFFFAOYSA-N
CSID:17241493, http://www.chemspider.com/Chemical-Structure.17241493.html (accessed 09:49, Apr 26, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.34 (Adapted Stein & Brown method) Melting Pt (deg C): 197.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-009 (Modified Grain method) Subcooled liquid VP: 1.82E-007 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): 166.1 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3124.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.023E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -10.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4056 Biowin2 (Non-Linear Model) : 0.1066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5620 (weeks-months) Biowin4 (Primary Survey Model) : 3.4115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0329 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2543 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 13.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 2.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.5730 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.462 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.06E+004 Log Koc: 4.025 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 = 1.354 (BCF = 22.57) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.327E+008 hours (3.47E+007 days) Half-Life from Model Lake : 9.084E+009 hours (3.785E+008 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 6.25e-005 0.949 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.166 8.1e+003 0 Persistence Time: 1.7e+003 hr
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