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1-(1,3-Benzoxazol-2-ylsulfanyl)-3-diazoacetone
c1ccc2c(c1)nc(o2)SCC(=O)C=[N+]=[N-]
InChI=1S/C10H7N3O2S/c11-12-5-7(14)6-16-10-13-8-3-1-2-4-9(8)15-10/h1-5H,6H2
HVNGPNQUDQEGIZ-UHFFFAOYSA-N
CSID:10432287, http://www.chemspider.com/Chemical-Structure.10432287.html (accessed 15:14, Aug 7, 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) = -4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.34 (Adapted Stein & Brown method) Melting Pt (deg C): 228.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-011 (Modified Grain method) Subcooled liquid VP: 3.67E-009 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): 1e+006 log Kow used: -4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 709.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.367E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.83 (KowWin est) Log Kaw used: -15.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6429 Biowin2 (Non-Linear Model) : 0.3163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6590 (weeks-months) Biowin4 (Primary Survey Model) : 3.4875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1553 Biowin6 (MITI Non-Linear Model): 0.0880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5151 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): 4.89E-007 Pa (3.67E-009 mm Hg) Log Koa (Koawin est ): 10.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13 Octanol/air (Koa) model: 0.0151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.547 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9422 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 309.9 Log Koc: 2.491 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 = 0.500 (BCF = 3.162) log Kow used: -4.83 (estimated) Volatilization from Water: Henry LC: 5.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+014 hours (6.35E+012 days) Half-Life from Model Lake : 1.663E+015 hours (6.927E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.02e-008 3.95 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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