Try beta.chemspider
1-Ethyl-3-[6-{6-[(2-oxo-1-pyrrolidinyl)methyl]-3-pyridinyl}-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]urea
O=C1N(CCC1)Cc5ncc(c3cc2c(nc(n2)NC(=O)NCC)c(c3)c4ncccn4)cc5
InChI=1S/C24H24N8O2/c1-2-25-24(34)31-23-29-19-12-16(11-18(21(19)30-23)22-26-8-4-9-27-22)15-6-7-17(28-13-15)14-32-10-3-5-20(32)33/h4,6-9,11-13H,2-3,5,10,14H2,1H3,(H3,25,29,30,31,34)
NLJJYHCJZDOIEJ-UHFFFAOYSA-N
CSID:9758128, http://www.chemspider.com/Chemical-Structure.9758128.html (accessed 21:33, Jul 1, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 814.50 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-020 (Modified Grain method) Subcooled liquid VP: 1.31E-016 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): 93.48 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.639E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -26.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5858 Biowin2 (Non-Linear Model) : 0.0816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9220 (months ) Biowin4 (Primary Survey Model) : 3.3758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4338 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2751 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): 1.75E-014 Pa (1.31E-016 mm Hg) Log Koa (Koawin est ): 27.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+008 Octanol/air (Koa) model: 1.74E+015 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 = 231.4421 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs 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 : 2.598E+005 Log Koc: 5.415 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 = 0.347 (BCF = 2.224) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 7.89E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+025 hours (6.606E+023 days) Half-Life from Model Lake : 1.73E+026 hours (7.207E+024 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.64e-011 1.11 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight