Try beta.chemspider
N-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)NCC(c4ccc(cc4)[N+](=O)[O-])O
InChI=1S/C19H15N3O6S/c23-16(11-4-6-12(7-5-11)22(25)26)10-20-29(27,28)17-9-8-15-18-13(17)2-1-3-14(18)19(24)21-15/h1-9,16,20,23H,10H2,(H,21,24)
BGCNJTLPTXKOGS-UHFFFAOYSA-N
CSID:2226072, http://www.chemspider.com/Chemical-Structure.2226072.html (accessed 11:31, May 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.10 (Adapted Stein & Brown method) Melting Pt (deg C): 295.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-019 (Modified Grain method) Subcooled liquid VP: 5.15E-016 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): 1.205 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -19.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6146 Biowin2 (Non-Linear Model) : 0.1735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2218 (months ) Biowin4 (Primary Survey Model) : 3.4778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3039 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6129 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): 6.87E-014 Pa (5.15E-016 mm Hg) Log Koa (Koawin est ): 21.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+007 Octanol/air (Koa) model: 5.62E+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 = 24.9785 E-12 cm3/molecule-sec Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.138 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 : 3741 Log Koc: 3.573 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 = 0.293 (BCF = 1.962) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 1.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.267E+017 hours (3.445E+016 days) Half-Life from Model Lake : 9.018E+018 hours (3.758E+017 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 3.69e-005 10.3 1000 Water 20.5 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 2.02e+003 hr
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