Try beta.chemspider
1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(=O)c4ccc(cc4)F
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
FEBOTPHFXYHVPL-UHFFFAOYSA-N
CSID:15521, http://www.chemspider.com/Chemical-Structure.15521.html (accessed 13:43, Jun 14, 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) = 3.55 Log Kow (Exper. database match) = 3.91 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.79 (Adapted Stein & Brown method) Melting Pt (deg C): 227.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) MP (exp database): 170-171.8 deg C Subcooled liquid VP: 4.02E-009 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): 1.825 log Kow used: 3.91 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.520E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (exp database) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4425 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6720 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0006 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0671 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7567 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (Koawin est ): 17.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: 3.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.7954 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.622E+004 Log Koc: 4.419 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 = 1.471 (BCF = 29.56) log Kow used: 3.91 (expkow database) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.886E+011 hours (3.286E+010 days) Half-Life from Model Lake : 8.603E+012 hours (3.585E+011 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 1.73e-007 1.8 1000 Water 4.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 8.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight