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1-[(1-Methyl-1H-benzimidazol-2-yl)methoxy]-4-(4-methylphenyl)phthalazine
Cc1ccc(cc1)c2c3ccccc3c(nn2)OCc4nc5ccccc5n4C
InChI=1S/C24H20N4O/c1-16-11-13-17(14-12-16)23-18-7-3-4-8-19(18)24(27-26-23)29-15-22-25-20-9-5-6-10-21(20)28(22)2/h3-14H,15H2,1-2H3
NKUSJCRAWUTATK-UHFFFAOYSA-N
CSID:4662513, http://www.chemspider.com/Chemical-Structure.4662513.html (accessed 15:16, May 4, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.60 (Adapted Stein & Brown method) Melting Pt (deg C): 279.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-015 (Modified Grain method) Subcooled liquid VP: 5.28E-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): 0.00682 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.953E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -10.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7530 Biowin2 (Non-Linear Model) : 0.6063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2255 (months ) Biowin4 (Primary Survey Model) : 3.3074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1397 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5897 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): 7.04E-010 Pa (5.28E-012 mm Hg) Log Koa (Koawin est ): 15.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+003 Octanol/air (Koa) model: 1.15E+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 = 106.4581 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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 : 4.004E+005 Log Koc: 5.603 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 = 3.504 (BCF = 3193) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.613E+008 hours (3.172E+007 days) Half-Life from Model Lake : 8.305E+009 hours (3.461E+008 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.0337 2.41 1000 Water 5.49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 43.5 1.3e+004 0 Persistence Time: 2.97e+003 hr
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