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N'-{[4-(1-Azepanylsulfonyl)-1-piperazinyl]acetyl}-4-(diethylamino)benzohydrazide
CCN(CC)c1ccc(cc1)C(=O)NNC(=O)CN2CCN(CC2)S(=O)(=O)N3CCCCCC3
InChI=1S/C23H38N6O4S/c1-3-27(4-2)21-11-9-20(10-12-21)23(31)25-24-22(30)19-26-15-17-29(18-16-26)34(32,33)28-13-7-5-6-8-14-28/h9-12H,3-8,13-19H2,1-2H3,(H,24,30)(H,25,31)
WURGRGHBRHICSF-UHFFFAOYSA-N
CSID:11777963, http://www.chemspider.com/Chemical-Structure.11777963.html (accessed 21:54, Jun 15, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.52 (Adapted Stein & Brown method) Melting Pt (deg C): 319.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-017 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 13.89 log Kow used: 2.04 (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: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.467E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -17.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1015 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5964 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5581 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9767 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): 3.81E-012 Pa (2.86E-014 mm Hg) Log Koa (Koawin est ): 19.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+005 Octanol/air (Koa) model: 6.21E+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 = 304.5760 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.285 Min 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 : 3.222E+004 Log Koc: 4.508 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 = 0.875 (BCF = 7.492) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.06E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+016 hours (5.119E+014 days) Half-Life from Model Lake : 1.34E+017 hours (5.584E+015 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 3.71e-005 0.843 1000 Water 22.3 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 3.11e+003 hr
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