1-(3-{[2-Hydroxy-3-(1-naphthyloxy)propyl]amino}-3-methylbutyl)-1,3-dihydro-2H-benzimidazol-2-one
CC(C)(CCn1c2ccccc2[nH]c1=O)NCC(COc3cccc4c3cccc4)O
InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
YWRIUGFSIQMHJK-UHFFFAOYSA-N
CSID:64362, http://www.chemspider.com/Chemical-Structure.64362.html (accessed 16:59, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.23 (Adapted Stein & Brown method) Melting Pt (deg C): 263.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-016 (Modified Grain method) Subcooled liquid VP: 8.08E-014 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): 1.479 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.427E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -17.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8084 Biowin2 (Non-Linear Model) : 0.4512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1862 (months ) Biowin4 (Primary Survey Model) : 3.3389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1595 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2808 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): 1.08E-011 Pa (8.08E-014 mm Hg) Log Koa (Koawin est ): 20.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E+005 Octanol/air (Koa) model: 1.67E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.8773 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.075 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.12E+004 Log Koc: 4.326 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 = 1.530 (BCF = 33.92) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.97E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.087E+015 hours (2.536E+014 days) Half-Life from Model Lake : 6.641E+016 hours (2.767E+015 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 1.86e-005 0.803 1000 Water 8.83 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.39 1.3e+004 0 Persistence Time: 2.87e+003 hr
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