Try beta.chemspider
N-({4-[(4-Hydrazino-4-oxobutanoyl)amino]phenyl}sulfonyl)ethanediamide
c1cc(ccc1NC(=O)CCC(=O)NN)S(=O)(=O)NC(=O)C(=O)N
InChI=1S/C12H15N5O6S/c13-11(20)12(21)17-24(22,23)8-3-1-7(2-4-8)15-9(18)5-6-10(19)16-14/h1-4H,5-6,14H2,(H2,13,20)(H,15,18)(H,16,19)(H,17,21)
KKSPHBIBHJIHJQ-UHFFFAOYSA-N
CSID:50052, http://www.chemspider.com/Chemical-Structure.50052.html (accessed 20:34, Apr 24, 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) = -3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.65 (Adapted Stein & Brown method) Melting Pt (deg C): 332.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-018 (Modified Grain method) Subcooled liquid VP: 4.66E-015 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): 1.066e+005 log Kow used: -3.03 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.660E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.03 (KowWin est) Log Kaw used: -25.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9977 Biowin2 (Non-Linear Model) : 0.9650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3011 (weeks-months) Biowin4 (Primary Survey Model) : 3.7430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3390 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6294 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): 6.21E-013 Pa (4.66E-015 mm Hg) Log Koa (Koawin est ): 22.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.83E+006 Octanol/air (Koa) model: 2.98E+009 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 = 21.1185 E-12 cm3/molecule-sec Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.078 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: -3.03 (estimated) Volatilization from Water: Henry LC: 1.88E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.887E+023 hours (2.453E+022 days) Half-Life from Model Lake : 6.422E+024 hours (2.676E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.42e-011 12.2 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight