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2-[(2-Nitrophenyl)sulfanyl]-5-phenyl-1,3-cyclohexanedione
c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]
InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2
CVKXTYKGXUQQPQ-UHFFFAOYSA-N
CSID:787392, http://www.chemspider.com/Chemical-Structure.787392.html (accessed 11:12, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.48 (Adapted Stein & Brown method) Melting Pt (deg C): 210.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-010 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 2.538 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.318E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -12.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4764 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1774 (months ) Biowin4 (Primary Survey Model) : 3.1387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1395 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0844 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): 4.49E-006 Pa (3.37E-008 mm Hg) Log Koa (Koawin est ): 15.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.668 Octanol/air (Koa) model: 1.68E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9980 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4387 Log Koc: 3.642 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 = 2.050 (BCF = 112.1) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 1.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.134E+010 hours (3.389E+009 days) Half-Life from Model Lake : 8.873E+011 hours (3.697E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 2.39e-006 10.7 1000 Water 9.08 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.932 1.3e+004 0 Persistence Time: 2.84e+003 hr
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