Try beta.chemspider
- Double-bond stereo
2-Chloro-4-{2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-phenyltetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
Cc1cc(c(n1c2ccc(c(c2)Cl)C(=O)O)C)/C=C/3\C(=O)NC(=O)N(C3=O)c4ccccc4
InChI=1S/C24H18ClN3O5/c1-13-10-15(14(2)27(13)17-8-9-18(23(31)32)20(25)12-17)11-19-21(29)26-24(33)28(22(19)30)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,31,32)(H,26,29,33)/b19-11+
FHCKLYUFCPXINB-YBFXNURJSA-N
CSID:1617382, http://www.chemspider.com/Chemical-Structure.1617382.html (accessed 22:17, Jul 7, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 825.95 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-020 (Modified Grain method) Subcooled liquid VP: 6.34E-017 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): 0.7966 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.501E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -22.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.4457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9276 (months ) Biowin4 (Primary Survey Model) : 2.8887 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1217 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7584 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): 8.45E-015 Pa (6.34E-017 mm Hg) Log Koa (Koawin est ): 26.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+008 Octanol/air (Koa) model: 3.27E+013 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 = 212.4373 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 7766 Log Koc: 3.890 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 = 0.500 (BCF = 3.162) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 9.88E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.276E+021 hours (5.318E+019 days) Half-Life from Model Lake : 1.392E+022 hours (5.801E+020 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 2.09e-007 1.11 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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