Try beta.chemspider
5-Chloro-2,1,3-benzoxadiazole 1-oxide
c1cc2c(cc1Cl)no[n+]2[O-]
InChI=1S/C6H3ClN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H
DHPQXIQZZCNOLI-UHFFFAOYSA-N
CSID:123661, http://www.chemspider.com/Chemical-Structure.123661.html (accessed 23:43, Jul 1, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.93 (Adapted Stein & Brown method) Melting Pt (deg C): 103.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000158 (Modified Grain method) Subcooled liquid VP: 0.000927 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): 1047 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7922e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.407E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4834 Biowin2 (Non-Linear Model) : 0.1911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6134 (weeks-months) Biowin4 (Primary Survey Model) : 3.4349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2326 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1475 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): 0.124 Pa (0.000927 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000876 Mackay model : 0.00194 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4711 E-12 cm3/molecule-sec Half-Life = 1.653 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 289.1 Log Koc: 2.461 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 = 0.888 (BCF = 7.73) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 3.41E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.251E+004 hours (938 days) Half-Life from Model Lake : 2.457E+005 hours (1.024E+004 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.265 39.7 1000 Water 23.4 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.097 8.1e+003 0 Persistence Time: 1.28e+003 hr
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