Try beta.chemspider
N,N'-1,3-Phenylenebis(4-nitrobenzenesulfonamide)
c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C18H14N4O8S2/c23-21(24)15-4-8-17(9-5-15)31(27,28)19-13-2-1-3-14(12-13)20-32(29,30)18-10-6-16(7-11-18)22(25)26/h1-12,19-20H
XQVDKYWGRAMRBD-UHFFFAOYSA-N
CSID:3287028, http://www.chemspider.com/Chemical-Structure.3287028.html (accessed 15:51, Apr 25, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.96 (Adapted Stein & Brown method) Melting Pt (deg C): 293.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-016 (Modified Grain method) Subcooled liquid VP: 8.28E-013 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): 1.32 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics 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]: 4.025E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -14.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0903 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8027 (months ) Biowin4 (Primary Survey Model) : 2.9407 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9878 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7372 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): 1.1E-010 Pa (8.28E-013 mm Hg) Log Koa (Koawin est ): 17.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 3.11E+004 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 = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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 : 5.571E+004 Log Koc: 4.746 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 = 1.538 (BCF = 34.52) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.157E+012 hours (3.399E+011 days) Half-Life from Model Lake : 8.899E+013 hours (3.708E+012 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00181 1.28 1000 Water 11.4 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.232 1.3e+004 0 Persistence Time: 2.55e+003 hr
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