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4-Oxo-4-{2-[4-(propionylamino)benzoyl]hydrazino}butanoic acid
CCC(=O)Nc1ccc(cc1)C(=O)NNC(=O)CCC(=O)O
InChI=1S/C14H17N3O5/c1-2-11(18)15-10-5-3-9(4-6-10)14(22)17-16-12(19)7-8-13(20)21/h3-6H,2,7-8H2,1H3,(H,15,18)(H,16,19)(H,17,22)(H,20,21)
VWZFRGHQLDMFJR-UHFFFAOYSA-N
CSID:1403048, http://www.chemspider.com/Chemical-Structure.1403048.html (accessed 00:21, Jul 6, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.87 (Adapted Stein & Brown method) Melting Pt (deg C): 277.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 7.05E-012 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): 1063 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.374E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -19.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8841 Biowin2 (Non-Linear Model) : 0.8786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8305 (weeks ) Biowin4 (Primary Survey Model) : 3.9954 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0717 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): 9.4E-010 Pa (7.05E-012 mm Hg) Log Koa (Koawin est ): 19.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E+003 Octanol/air (Koa) model: 3.85E+006 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 = 27.6633 E-12 cm3/molecule-sec Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.640 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -0.34 (estimated) Volatilization from Water: Henry LC: 7.13E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.44E+018 hours (5.998E+016 days) Half-Life from Model Lake : 1.57E+019 hours (6.543E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.18e-009 9.28 1000 Water 38.8 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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