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- Double-bond stereo
4-{2-[(E)-(4H-1,2,4-Triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}phenol
c1cc(n(c1)c2ccc(cc2)O)/C=N/n3cnnc3
InChI=1S/C13H11N5O/c19-13-5-3-11(4-6-13)18-7-1-2-12(18)8-16-17-9-14-15-10-17/h1-10,19H/b16-8+
CWVHXBBIXWGQBP-LZYBPNLTSA-N
CSID:5257791, http://www.chemspider.com/Chemical-Structure.5257791.html (accessed 14:00, Apr 29, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.35 (Adapted Stein & Brown method) Melting Pt (deg C): 173.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 2.567e+004 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3137e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.259E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -14.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7428 Biowin2 (Non-Linear Model) : 0.5796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6959 (weeks-months) Biowin4 (Primary Survey Model) : 3.5220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0871 Biowin6 (MITI Non-Linear Model): 0.0496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0910 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): 8.12E-005 Pa (6.09E-007 mm Hg) Log Koa (Koawin est ): 15.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0369 Octanol/air (Koa) model: 366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.572 Mackay model : 0.747 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.824E+005 Log Koc: 5.582 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 6.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.364E+013 hours (5.684E+011 days) Half-Life from Model Lake : 1.488E+014 hours (6.201E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.53e-009 1.27 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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