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1-(3,4-Dichlorophenyl)-2-(3-heptyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanone
CCCCCCCn1c2ccccc2n(c1=N)CC(=O)c3ccc(c(c3)Cl)Cl
InChI=1S/C22H25Cl2N3O/c1-2-3-4-5-8-13-26-19-9-6-7-10-20(19)27(22(26)25)15-21(28)16-11-12-17(23)18(24)14-16/h6-7,9-12,14,25H,2-5,8,13,15H2,1H3
GFFZKLYFMJMWFK-UHFFFAOYSA-N
CSID:20197105, http://www.chemspider.com/Chemical-Structure.20197105.html (accessed 17:25, Jun 10, 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) = 8.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.21 (Adapted Stein & Brown method) Melting Pt (deg C): 219.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-008 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): 0.0003061 log Kow used: 8.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.06 (KowWin est) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2988 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1373 (months ) Biowin4 (Primary Survey Model) : 3.1603 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0014 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2437 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 16.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 6.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1670 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.963E+005 Log Koc: 5.293 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 = 2.513 (BCF = 326.1) log Kow used: 8.06 (estimated) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+007 hours (4.62E+005 days) Half-Life from Model Lake : 1.21E+008 hours (5.04E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00778 1.15 1000 Water 1.33 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.8 1.3e+004 0 Persistence Time: 5.09e+003 hr
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