Try beta.chemspider
5,5'-(Dichloromethylene)bis[1-(4-methoxyphenyl)-1H-tetrazole]
COc1ccc(cc1)n2c(nnn2)C(c3nnnn3c4ccc(cc4)OC)(Cl)Cl
InChI=1S/C17H14Cl2N8O2/c1-28-13-7-3-11(4-8-13)26-15(20-22-24-26)17(18,19)16-21-23-25-27(16)12-5-9-14(29-2)10-6-12/h3-10H,1-2H3
NMKQCZUCONTOKU-UHFFFAOYSA-N
CSID:2527471, http://www.chemspider.com/Chemical-Structure.2527471.html (accessed 02:21, Apr 26, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.24 (Adapted Stein & Brown method) Melting Pt (deg C): 236.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 46.2 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 198.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.712E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -17.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3984 Biowin2 (Non-Linear Model) : 0.0167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5670 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0500 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0940 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 19.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 1.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8247 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.348E+006 Log Koc: 6.803 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 = 0.755 (BCF = 5.691) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 3.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.443E+016 hours (1.434E+015 days) Half-Life from Model Lake : 3.756E+017 hours (1.565E+016 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 1.82e-010 7.82 1000 Water 26.4 4.32e+003 1000 Soil 73.5 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.73e+003 hr
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