1-(1H-Benzimidazol-2-yl)-3-methyl-1-butanamine
CC(C)CC(c1[nH]c2ccccc2n1)N
InChI=1S/C12H17N3/c1-8(2)7-9(13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8-9H,7,13H2,1-2H3,(H,14,15)
NZXOCEISVOCBCD-UHFFFAOYSA-N
CSID:10824186, http://www.chemspider.com/Chemical-Structure.10824186.html (accessed 11:56, Mar 28, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.45 (Adapted Stein & Brown method) Melting Pt (deg C): 149.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-007 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 1.314e+004 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2376.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.720E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8046 Biowin2 (Non-Linear Model) : 0.7741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7744 (weeks ) Biowin4 (Primary Survey Model) : 3.5977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1633 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3657 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): 0.000691 Pa (5.18E-006 mm Hg) Log Koa (Koawin est ): 10.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00434 Octanol/air (Koa) model: 0.00274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.258 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7343 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2207 Log Koc: 3.344 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 = 0.665 (BCF = 4.619) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.471E+006 hours (2.696E+005 days) Half-Life from Model Lake : 7.059E+007 hours (2.941E+006 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00302 1.93 1000 Water 25.7 360 1000 Soil 74.2 720 1000 Sediment 0.073 3.24e+003 0 Persistence Time: 677 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight