Try beta.chemspider
2-{5-[Ammonio(imino)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate
c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N
InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
WCFWDBPDMBXMTQ-UHFFFAOYSA-N
CSID:20138878, http://www.chemspider.com/Chemical-Structure.20138878.html (accessed 15:31, May 4, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.12 (Adapted Stein & Brown method) Melting Pt (deg C): 267.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-015 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 26.05 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.553 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 : 8.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.508E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -16.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8351 Biowin2 (Non-Linear Model) : 0.8004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4540 (weeks-months) Biowin4 (Primary Survey Model) : 3.4792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1115 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0816 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 19.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 5.64E+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 = 127.1347 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 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 : 2.15E+005 Log Koc: 5.332 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 = 1.516 (BCF = 32.83) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 8.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.329E+015 hours (5.538E+013 days) Half-Life from Model Lake : 1.45E+016 hours (6.041E+014 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 5.86e-006 2.02 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight