Try beta.chemspider
- Double-bond stereo
4'-({2-[(1E)-1-Buten-1-yl]-4-chloro-5-formyl-1H-imidazol-1-yl}methyl)-2-biphenylcarboxylic acid
CC/C=C/c1nc(c(n1Cc2ccc(cc2)c3ccccc3C(=O)O)C=O)Cl
InChI=1S/C22H19ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h3-12,14H,2,13H2,1H3,(H,27,28)/b8-3+
AMVRXQXLMVPAGT-FPYGCLRLSA-N
CSID:4943705, http://www.chemspider.com/Chemical-Structure.4943705.html (accessed 11:07, May 13, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.48 (Adapted Stein & Brown method) Melting Pt (deg C): 263.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 0.03788 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -12.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9471 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5285 (weeks-months) Biowin4 (Primary Survey Model) : 3.5862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4042 Biowin6 (MITI Non-Linear Model): 0.0717 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4672 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): 5.56E-009 Pa (4.17E-011 mm Hg) Log Koa (Koawin est ): 17.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 540 Octanol/air (Koa) model: 1.84E+005 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 = 117.2144 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 124.8144 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.028 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] 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 : 8117 Log Koc: 3.909 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 = 0.750 (BCF = 5.623) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.906E+010 hours (2.461E+009 days) Half-Life from Model Lake : 6.443E+011 hours (2.684E+010 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.00299 1.42 1000 Water 4.21 900 1000 Soil 51.5 1.8e+003 1000 Sediment 44.3 8.1e+003 0 Persistence Time: 2.99e+003 hr
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