Try beta.chemspider
1-{[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-dihydro-5H-tetrazol-5-one
c1ccc(cc1)n2c(=O)n(nn2)Cc3nc(no3)c4cccc(c4)Cl
InChI=1S/C16H11ClN6O2/c17-12-6-4-5-11(9-12)15-18-14(25-19-15)10-22-16(24)23(21-20-22)13-7-2-1-3-8-13/h1-9H,10H2
SBFAPTQSVRDHOL-UHFFFAOYSA-N
CSID:11064900, http://www.chemspider.com/Chemical-Structure.11064900.html (accessed 20:05, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.97 (Adapted Stein & Brown method) Melting Pt (deg C): 220.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.72E-011 (Modified Grain method) Subcooled liquid VP: 9.61E-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): 0.7028 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.128E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -11.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5243 Biowin2 (Non-Linear Model) : 0.0958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2306 (months ) Biowin4 (Primary Survey Model) : 3.1755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3188 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2142 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 (9.61E-009 mm Hg) Log Koa (Koawin est ): 15.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 1.63E+003 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 = 23.6288 E-12 cm3/molecule-sec Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1977 Log Koc: 3.296 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 = 2.831 (BCF = 678) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 1.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.712E+009 hours (3.213E+008 days) Half-Life from Model Lake : 8.413E+010 hours (3.505E+009 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 8.4e-005 10.9 1000 Water 7.47 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.14e+003 hr
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