2-Amino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-1H-naphtho[2,3-d]imidazol-6-ol
CN1C2=C(C(=C3C=C(C(=CC3=C2)OC)O)C4=CC=C(C=C4)OC)NC1=N
InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22)
LWHVSHIPEZJGGL-UHFFFAOYSA-N
CSID:8173525, http://www.chemspider.com/Chemical-Structure.8173525.html (accessed 03:09, Nov 29, 2023)
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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.70 (Adapted Stein & Brown method) Melting Pt (deg C): 259.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-014 (Modified Grain method) Subcooled liquid VP: 5.91E-012 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): 0.2812 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.665E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -15.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7271 Biowin2 (Non-Linear Model) : 0.8243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2322 (months ) Biowin4 (Primary Survey Model) : 3.4292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0285 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0883 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): 7.88E-010 Pa (5.91E-012 mm Hg) Log Koa (Koawin est ): 19.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+003 Octanol/air (Koa) model: 4.91E+006 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 = 217.2976 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.081E+005 Log Koc: 5.034 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 = 2.218 (BCF = 165.3) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 7.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+014 hours (6.048E+012 days) Half-Life from Model Lake : 1.583E+015 hours (6.597E+013 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 9.51e-006 1.18 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight