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1H-Naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
c1ccc2cc3c(cc2c1)[nH]c(n3)COC(=O)c4ccc(cc4)N
InChI=1S/C19H15N3O2/c20-15-7-5-12(6-8-15)19(23)24-11-18-21-16-9-13-3-1-2-4-14(13)10-17(16)22-18/h1-10H,11,20H2,(H,21,22)
MUNXPFPYDLZAKA-UHFFFAOYSA-N
CSID:672090, http://www.chemspider.com/Chemical-Structure.672090.html (accessed 10:32, May 1, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.66 (Adapted Stein & Brown method) Melting Pt (deg C): 250.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 0.8839 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.940E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -12.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5369 Biowin2 (Non-Linear Model) : 0.6626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5031 (weeks-months) Biowin4 (Primary Survey Model) : 3.5105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0194 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2315 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 16.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 2.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9292 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6117 Log Koc: 3.787 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.033E-003 L/mol-sec Kb Half-Life at pH 8: 2.734 years Kb Half-Life at pH 7: 27.340 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.943 (BCF = 87.61) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 6.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+011 hours (6.605E+009 days) Half-Life from Model Lake : 1.729E+012 hours (7.205E+010 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.000312 4.67 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.72 8.1e+003 0 Persistence Time: 1.83e+003 hr
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