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1-{[3-Nitro-4-(1-piperidinyl)phenyl]sulfonyl}azepane
c1cc(c(cc1S(=O)(=O)N2CCCCCC2)[N+](=O)[O-])N3CCCCC3
InChI=1S/C17H25N3O4S/c21-20(22)17-14-15(8-9-16(17)18-10-4-3-5-11-18)25(23,24)19-12-6-1-2-7-13-19/h8-9,14H,1-7,10-13H2
TVUJYGJBBOCADG-UHFFFAOYSA-N
CSID:2141410, http://www.chemspider.com/Chemical-Structure.2141410.html (accessed 13:52, Jun 16, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.26 (Adapted Stein & Brown method) Melting Pt (deg C): 211.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-010 (Modified Grain method) Subcooled liquid VP: 3.22E-008 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): 0.459 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.550E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -6.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0623 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9627 (months ) Biowin4 (Primary Survey Model) : 2.9212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4118 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0593 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): 4.29E-006 Pa (3.22E-008 mm Hg) Log Koa (Koawin est ): 11.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.699 Octanol/air (Koa) model: 0.0277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 0.689 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.5434 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.576E+004 Log Koc: 4.197 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 = 2.577 (BCF = 377.4) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 3.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.841E+005 hours (1.184E+004 days) Half-Life from Model Lake : 3.1E+006 hours (1.292E+005 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0803 4.54 1000 Water 11.3 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 6.33 1.3e+004 0 Persistence Time: 2e+003 hr
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