Try beta.chemspider
1-(2,6-Dichlorophenyl)-1,2-dihydro-5H-tetrazol-5-one
c1cc(c(c(c1)Cl)n2c(=O)nn[nH]2)Cl
InChI=1S/C7H4Cl2N4O/c8-4-2-1-3-5(9)6(4)13-7(14)10-11-12-13/h1-3H,(H,10,12,14)
XXLLLJDLLMZELD-UHFFFAOYSA-N
CSID:3161589, http://www.chemspider.com/Chemical-Structure.3161589.html (accessed 05:25, Jun 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) = -0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.60 (Adapted Stein & Brown method) Melting Pt (deg C): 164.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-005 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): 4360 log Kow used: -0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9825e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.587E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.55 (KowWin est) Log Kaw used: -7.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2727 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2754 (weeks-months) Biowin4 (Primary Survey Model) : 3.1837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3112 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2548 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 6.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 9.46E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 7.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0585 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.004 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.1 Log Koc: 2.380 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: -0.55 (estimated) Volatilization from Water: Henry LC: 1.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.972E+005 hours (2.072E+004 days) Half-Life from Model Lake : 5.424E+006 hours (2.26E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0254 4.01 1000 Water 46.9 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0902 8.1e+003 0 Persistence Time: 926 hr
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