3-Isopropyl-2-(4-methoxyphenyl)-3H-naphtho[1,2-d]imidazole
CC(C)n1c2ccc3ccccc3c2nc1c4ccc(cc4)OC
InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3
XVDXNSRMHBAVAX-UHFFFAOYSA-N
CSID:5292972, http://www.chemspider.com/Chemical-Structure.5292972.html (accessed 13:43, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.86 (Adapted Stein & Brown method) Melting Pt (deg C): 218.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.84E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.01012 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.048E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -6.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7288 Biowin2 (Non-Linear Model) : 0.6822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4418 (weeks-months) Biowin4 (Primary Survey Model) : 3.4684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0012 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3448 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 12.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 0.504 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9411 E-12 cm3/molecule-sec Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.694E+005 Log Koc: 5.229 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 = 3.698 (BCF = 4987) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 6.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+005 hours (7102 days) Half-Life from Model Lake : 1.86E+006 hours (7.748E+004 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.135 11.7 1000 Water 5.17 900 1000 Soil 46.3 1.8e+003 1000 Sediment 48.4 8.1e+003 0 Persistence Time: 2.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight