- Double-bond stereo
4-(3-{(Z)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
Cc1cc(c(n1c2ccc(cc2)C(=O)O)C)/C=C\3/C(=O)NC(=O)N(C3=O)Cc4ccco4
InChI=1S/C23H19N3O6/c1-13-10-16(14(2)26(13)17-7-5-15(6-8-17)22(29)30)11-19-20(27)24-23(31)25(21(19)28)12-18-4-3-9-32-18/h3-11H,12H2,1-2H3,(H,29,30)(H,24,27,31)/b19-11-
VUCLFWSFUQONIV-ODLFYWEKSA-N
CSID:1130869, http://www.chemspider.com/Chemical-Structure.1130869.html (accessed 05:19, Apr 19, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 798.71 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-020 (Modified Grain method) Subcooled liquid VP: 3.54E-016 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): 1.297 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.043E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -23.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8274 Biowin2 (Non-Linear Model) : 0.6060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1795 (months ) Biowin4 (Primary Survey Model) : 3.0931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1012 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4862 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): 4.72E-014 Pa (3.54E-016 mm Hg) Log Koa (Koawin est ): 27.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+007 Octanol/air (Koa) model: 6.73E+014 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 = 217.2666 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 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 : 2.069E+004 Log Koc: 4.316 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: 3.71 (estimated) Volatilization from Water: Henry LC: 4.58E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.661E+022 hours (1.109E+021 days) Half-Life from Model Lake : 2.903E+023 hours (1.21E+022 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 1.74e-009 1.08 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight