1,3-Dimethyl-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one
Cn1c2ccc(cc2n(c1=O)C)CNCC3CCCO3
InChI=1S/C15H21N3O2/c1-17-13-6-5-11(8-14(13)18(2)15(17)19)9-16-10-12-4-3-7-20-12/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3
JKZACAYIDAUPLN-UHFFFAOYSA-N
CSID:4973691, http://www.chemspider.com/Chemical-Structure.4973691.html (accessed 01:39, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.78 (Adapted Stein & Brown method) Melting Pt (deg C): 155.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-007 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 4071 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0018e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.070E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -12.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4229 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6064 (weeks-months) Biowin4 (Primary Survey Model) : 3.4840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1176 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1078 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): 0.001 Pa (7.53E-006 mm Hg) Log Koa (Koawin est ): 13.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00299 Octanol/air (Koa) model: 7.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0974 Mackay model : 0.193 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.7925 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.439 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 410.7 Log Koc: 2.614 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 = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 4.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.193E+011 hours (9.138E+009 days) Half-Life from Model Lake : 2.392E+012 hours (9.969E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.72e-008 0.798 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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