Try beta.chemspider
Methyl [5-(4-{[(3-ethylphenyl)carbamoyl]amino}phenoxy)-1H-benzimidazol-2-yl]carbamate
CCC1=CC(=CC=C1)NC(=O)NC2=CC=C(C=C2)OC3=CC4=C(C=C3)N=C(N4)NC(=O)OC
InChI=1S/C24H23N5O4/c1-3-15-5-4-6-17(13-15)26-23(30)25-16-7-9-18(10-8-16)33-19-11-12-20-21(14-19)28-22(27-20)29-24(31)32-2/h4-14H,3H2,1-2H3,(H2,25,26,30)(H2,27,28,29,31)
IDBPJJQGJZOVMW-UHFFFAOYSA-N
CSID:8336283, http://www.chemspider.com/Chemical-Structure.8336283.html (accessed 04:21, Jun 5, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.12 (Adapted Stein & Brown method) Melting Pt (deg C): 313.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-017 (Modified Grain method) Subcooled liquid VP: 6.17E-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): 0.02511 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.82E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.240E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -19.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8016 Biowin2 (Non-Linear Model) : 0.6266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0350 (months ) Biowin4 (Primary Survey Model) : 3.4072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4259 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3166 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): 8.23E-012 Pa (6.17E-014 mm Hg) Log Koa (Koawin est ): 25.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+005 Octanol/air (Koa) model: 2.55E+012 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 = 350.4106 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.977 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 : 6.419E+004 Log Koc: 4.807 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 = 3.630 (BCF = 4261) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 9.82E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+018 hours (5.243E+016 days) Half-Life from Model Lake : 1.373E+019 hours (5.72E+017 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 1.06e-007 0.732 1000 Water 3.58 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 38.3 1.3e+004 0 Persistence Time: 4.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight