Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
3-Allyl-2-amino-1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1H-3,1-benzimidazol-3-ium
O(c3ccc(OC[C@@H](O)Cn2c1ccccc1[n+](c2N)C\C=C)cc3)C
InChI=1S/C20H23N3O3/c1-3-12-22-18-6-4-5-7-19(18)23(20(22)21)13-15(24)14-26-17-10-8-16(25-2)9-11-17/h3-11,15,21,24H,1,12-14H2,2H3/p+1/t15-/m0/s1
WRFIQSLSDHSYOQ-HNNXBMFYSA-O
CSID:5406274, http://www.chemspider.com/Chemical-Structure.5406274.html (accessed 10:31, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.08 (Adapted Stein & Brown method) Melting Pt (deg C): 239.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-014 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 5.138 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -13.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7681 Biowin2 (Non-Linear Model) : 0.8452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3269 (weeks-months) Biowin4 (Primary Survey Model) : 3.5131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2369 Biowin6 (MITI Non-Linear Model): 0.0475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1044 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): 4.33E-010 Pa (3.25E-012 mm Hg) Log Koa (Koawin est ): 16.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+003 Octanol/air (Koa) model: 1.78E+004 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 = 265.2340 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.035 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3723 Log Koc: 3.571 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 = 1.410 (BCF = 25.68) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.599E+011 hours (3.583E+010 days) Half-Life from Model Lake : 9.381E+012 hours (3.909E+011 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.00373 0.929 1000 Water 12.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.06 8.1e+003 0 Persistence Time: 1.73e+003 hr
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