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1-Benzyl-1H-benzimidazole-2-carbaldehyde
c1ccc(cc1)Cn2c3ccccc3nc2C=O
InChI=1S/C15H12N2O/c18-11-15-16-13-8-4-5-9-14(13)17(15)10-12-6-2-1-3-7-12/h1-9,11H,10H2
FLSACHQTKKDWED-UHFFFAOYSA-N
CSID:700775, http://www.chemspider.com/Chemical-Structure.700775.html (accessed 18:36, Apr 25, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.03 (Adapted Stein & Brown method) Melting Pt (deg C): 161.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-008 (Modified Grain method) Subcooled liquid VP: 1.45E-006 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): 51.36 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.475E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0478 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7214 (weeks-months) Biowin4 (Primary Survey Model) : 3.7084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4389 Biowin6 (MITI Non-Linear Model): 0.3555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3106 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): 0.000193 Pa (1.45E-006 mm Hg) Log Koa (Koawin est ): 10.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0155 Octanol/air (Koa) model: 0.00621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.359 Mackay model : 0.554 Octanol/air (Koa) model: 0.332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9171 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1516 Log Koc: 3.181 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 = 1.769 (BCF = 58.79) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.732E+005 hours (2.388E+004 days) Half-Life from Model Lake : 6.254E+006 hours (2.606E+005 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0184 6.27 1000 Water 12.6 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.464 8.1e+003 0 Persistence Time: 1.72e+003 hr
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