Try beta.chemspider
N-Benzyl-1-isopropyl-1H-benzimidazol-2-amine
CC(C)n1c2ccccc2nc1NCc3ccccc3
InChI=1S/C17H19N3/c1-13(2)20-16-11-7-6-10-15(16)19-17(20)18-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,18,19)
GINUGUZGXJXCOJ-UHFFFAOYSA-N
CSID:774331, http://www.chemspider.com/Chemical-Structure.774331.html (accessed 19:32, Apr 29, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.52 (Adapted Stein & Brown method) Melting Pt (deg C): 169.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-008 (Modified Grain method) Subcooled liquid VP: 8.94E-007 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): 4.225 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.397E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5156 Biowin2 (Non-Linear Model) : 0.2958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4998 (weeks-months) Biowin4 (Primary Survey Model) : 3.3614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2666 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4148 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): 0.000119 Pa (8.94E-007 mm Hg) Log Koa (Koawin est ): 11.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: 0.136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.476 Mackay model : 0.668 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.8058 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.255E+004 Log Koc: 4.721 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 = 2.602 (BCF = 399.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 8.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+006 hours (4.605E+004 days) Half-Life from Model Lake : 1.206E+007 hours (5.023E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0103 1.19 1000 Water 11.7 900 1000 Soil 82.9 1.8e+003 1000 Sediment 5.41 8.1e+003 0 Persistence Time: 1.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight