Methyl (1-cyclohexyl-1H-benzimidazol-5-yl)carbamate
COC(=O)Nc1ccc2c(c1)ncn2C3CCCCC3
InChI=1S/C15H19N3O2/c1-20-15(19)17-11-7-8-14-13(9-11)16-10-18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,19)
KRXPUDLIASTIKP-UHFFFAOYSA-N
CSID:622091, http://www.chemspider.com/Chemical-Structure.622091.html (accessed 22:20, Apr 19, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.11 (Adapted Stein & Brown method) Melting Pt (deg C): 172.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-008 (Modified Grain method) Subcooled liquid VP: 8.64E-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): 9.749 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.481E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -8.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6970 Biowin2 (Non-Linear Model) : 0.5341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5484 (weeks-months) Biowin4 (Primary Survey Model) : 3.6470 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0002 Biowin6 (MITI Non-Linear Model): 0.0325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1858 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): 0.000115 Pa (8.64E-007 mm Hg) Log Koa (Koawin est ): 12.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 0.673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.485 Mackay model : 0.676 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.6531 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6779 Log Koc: 3.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.234 (BCF = 171.3) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.681E+007 hours (7.002E+005 days) Half-Life from Model Lake : 1.833E+008 hours (7.639E+006 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000915 1.22 1000 Water 11.3 900 1000 Soil 87 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.85e+003 hr
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