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1-Cyclohexyl-2-methyl-1H-benzimidazol-5-amine
Cc1nc2cc(ccc2n1C3CCCCC3)N
InChI=1S/C14H19N3/c1-10-16-13-9-11(15)7-8-14(13)17(10)12-5-3-2-4-6-12/h7-9,12H,2-6,15H2,1H3
HFWLAZNWFBCWRS-UHFFFAOYSA-N
CSID:928634, http://www.chemspider.com/Chemical-Structure.928634.html (accessed 11:27, May 13, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.21 (Adapted Stein & Brown method) Melting Pt (deg C): 162.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-008 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 22.01 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -6.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4593 Biowin2 (Non-Linear Model) : 0.1711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4826 (weeks-months) Biowin4 (Primary Survey Model) : 3.3400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0494 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6604 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): 0.0003 Pa (2.25E-006 mm Hg) Log Koa (Koawin est ): 10.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 0.00519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.265 Mackay model : 0.444 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.1363 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.115E+004 Log Koc: 4.047 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 = 2.135 (BCF = 136.5) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 5.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+005 hours (6668 days) Half-Life from Model Lake : 1.746E+006 hours (7.275E+004 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0277 1.22 1000 Water 14.7 900 1000 Soil 83.7 1.8e+003 1000 Sediment 1.63 8.1e+003 0 Persistence Time: 1.35e+003 hr
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