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{2-[(2-Chloro-4-nitrophenyl)sulfanyl]phenyl}(4-morpholinyl)methanone
c1ccc(c(c1)C(=O)N2CCOCC2)Sc3ccc(cc3Cl)[N+](=O)[O-]
InChI=1S/C17H15ClN2O4S/c18-14-11-12(20(22)23)5-6-16(14)25-15-4-2-1-3-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2
HXYXDUVHHBKBPS-UHFFFAOYSA-N
CSID:1101481, http://www.chemspider.com/Chemical-Structure.1101481.html (accessed 08:04, Jun 17, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.22 (Adapted Stein & Brown method) Melting Pt (deg C): 219.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 3.785 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0575 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9229 (months ) Biowin4 (Primary Survey Model) : 3.2231 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3318 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7534 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): 1.6E-006 Pa (1.2E-008 mm Hg) Log Koa (Koawin est ): 16.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87 Octanol/air (Koa) model: 6.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7395 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4906 Log Koc: 3.691 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 = 1.688 (BCF = 48.75) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.116E+011 hours (3.799E+010 days) Half-Life from Model Lake : 9.945E+012 hours (4.144E+011 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 6.76e-007 3.79 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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