Try beta.chemspider
2-{5-[Ammonio(imino)methyl]-6-chloro-1H-benzimidazol-2-yl}-6-isobutoxyphenolate
CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl
InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
RTSLVPMQUZXPBZ-UHFFFAOYSA-N
CSID:20138883, http://www.chemspider.com/Chemical-Structure.20138883.html (accessed 17:55, Apr 26, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.12 (Adapted Stein & Brown method) Melting Pt (deg C): 265.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-015 (Modified Grain method) Subcooled liquid VP: 2.3E-012 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): 11.31 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.192E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -16.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6420 Biowin2 (Non-Linear Model) : 0.2798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1979 (months ) Biowin4 (Primary Survey Model) : 3.2815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0491 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0836 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 19.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 8.13E+006 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 = 90.5395 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.581E+005 Log Koc: 5.199 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 = 1.721 (BCF = 52.6) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+015 hours (4.531E+013 days) Half-Life from Model Lake : 1.186E+016 hours (4.942E+014 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 3.62e-006 2.83 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight