- Double-bond stereo
N-[(2E)-3-(2-Amino-1H-imidazol-5-yl)-2-propen-1-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide
c1c(c([nH]c1C(=O)NC/C=C/c2cnc([nH]2)N)Br)Br
InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+
QKJAXHBFQSBDAR-OWOJBTEDSA-N
CSID:4880362, http://www.chemspider.com/Chemical-Structure.4880362.html (accessed 13:06, Apr 18, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.00 (Adapted Stein & Brown method) Melting Pt (deg C): 263.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 4.29E-011 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): 17.85 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5255.4 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 : 1.88E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.011E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -18.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3180 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8783 (months ) Biowin4 (Primary Survey Model) : 3.0765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0646 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3215 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): 5.72E-009 Pa (4.29E-011 mm Hg) Log Koa (Koawin est ): 20.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 524 Octanol/air (Koa) model: 1.6E+008 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 = 129.5450 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.1450 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.991 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 236.5 Log Koc: 2.374 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 = 1.376 (BCF = 23.75) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.88E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.143E+016 hours (2.559E+015 days) Half-Life from Model Lake : 6.701E+017 hours (2.792E+016 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 3.82e-009 1.33 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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