Try beta.chemspider
4-{[4-(2-Methyl-5-oxo-3-pentadecyl-2,5-dihydro-1H-pyrazol-1-yl)phenyl]amino}-4-oxo-2-butenoic acid
CCCCCCCCCCCCCCCc1cc(=O)n(n1C)c2ccc(cc2)NC(=O)C=CC(=O)O
InChI=1S/C29H43N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-23-28(34)32(31(26)2)25-19-17-24(18-20-25)30-27(33)21-22-29(35)36/h17-23H,3-16H2,1-2H3,(H,30,33)(H,35,36)
OFSHYNSHUBFKIE-UHFFFAOYSA-N
CSID:257491, http://www.chemspider.com/Chemical-Structure.257491.html (accessed 16:49, Apr 26, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.12 (Adapted Stein & Brown method) Melting Pt (deg C): 314.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-017 (Modified Grain method) Subcooled liquid VP: 5.8E-014 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): 0.0006058 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.546E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -14.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9019 Biowin2 (Non-Linear Model) : 0.7539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months) Biowin4 (Primary Survey Model) : 3.9898 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2834 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2603 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): 7.73E-012 Pa (5.8E-014 mm Hg) Log Koa (Koawin est ): 21.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E+005 Octanol/air (Koa) model: 5.16E+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 = 68.6795 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.6105 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.955 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 : 3.06E+005 Log Koc: 5.486 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 = 1.000 (BCF = 10) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 1.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.319E+012 hours (3.466E+011 days) Half-Life from Model Lake : 9.076E+013 hours (3.782E+012 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0136 3.2 1000 Water 1.83 900 1000 Soil 37.5 1.8e+003 1000 Sediment 60.7 8.1e+003 0 Persistence Time: 3.68e+003 hr
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