Try beta.chemspider
1-(2-Chlorophenyl)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,4-dihydro-5H-tetrazol-5-one
c1ccc(c(c1)n2c(=O)n(nn2)CC(=O)c3ccc4c(c3)OCCO4)Cl
InChI=1S/C17H13ClN4O4/c18-12-3-1-2-4-13(12)22-17(24)21(19-20-22)10-14(23)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8,10H2
GZHPCQBVFJILNK-UHFFFAOYSA-N
CSID:4466736, http://www.chemspider.com/Chemical-Structure.4466736.html (accessed 04:52, Jul 6, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.94 (Adapted Stein & Brown method) Melting Pt (deg C): 220.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-011 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 7.572 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 358.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.007E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -11.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3002 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1290 (months ) Biowin4 (Primary Survey Model) : 3.1029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1297 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2889 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): 1.28E-006 Pa (9.63E-009 mm Hg) Log Koa (Koawin est ): 14.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 93.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.3731 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.566 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.802 (BCF = 63.33) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.916E+009 hours (4.132E+008 days) Half-Life from Model Lake : 1.082E+011 hours (4.507E+009 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 7.57e-005 0.783 1000 Water 9.79 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.45 1.3e+004 0 Persistence Time: 2.76e+003 hr
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