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3-({2-[3-(1-Piperidinylsulfonyl)benzoyl]hydrazino}carbonyl)-2-pyrazinecarboxylic acid
OC(=O)C1=NC=CN=C1C(=O)NNC(=O)C1C=C(C=CC=1)S(=O)(=O)N1CCCCC1
InChI=1S/C18H19N5O6S/c24-16(21-22-17(25)14-15(18(26)27)20-8-7-19-14)12-5-4-6-13(11-12)30(28,29)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10H2,(H,21,24)(H,22,25)(H,26,27)
AFKGUARIQFIEAT-UHFFFAOYSA-N
CSID:3274665, http://www.chemspider.com/Chemical-Structure.3274665.html (accessed 22:41, May 14, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.95 (Adapted Stein & Brown method) Melting Pt (deg C): 325.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-018 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 6.532 log Kow used: 0.12 (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 : 4.00E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.348E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -20.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7181 Biowin2 (Non-Linear Model) : 0.3266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3292 (weeks-months) Biowin4 (Primary Survey Model) : 3.2301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4254 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0710 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): 1.65E-012 Pa (1.24E-014 mm Hg) Log Koa (Koawin est ): 20.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+006 Octanol/air (Koa) model: 1.98E+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 = 37.5644 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.417 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 : 91.98 Log Koc: 1.964 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: 0.12 (estimated) Volatilization from Water: Henry LC: 4E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.047E+019 hours (1.27E+018 days) Half-Life from Model Lake : 3.324E+020 hours (1.385E+019 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 1.07e-007 6.83 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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