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Bis(2-methyl-2-propanyl) chloro(tetrazolo[1,5-b]pyridazin-6-yl)malonate
CC(C)(C)OC(=O)C(c1ccc2nnnn2n1)(C(=O)OC(C)(C)C)Cl
InChI=1S/C15H20ClN5O4/c1-13(2,3)24-11(22)15(16,12(23)25-14(4,5)6)9-7-8-10-17-19-20-21(10)18-9/h7-8H,1-6H3
XJHVVDWOURCRQH-UHFFFAOYSA-N
CSID:3716546, http://www.chemspider.com/Chemical-Structure.3716546.html (accessed 19:56, Apr 29, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.67 (Adapted Stein & Brown method) Melting Pt (deg C): 170.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 4.83E-006 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): 206.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.589E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -12.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2567 Biowin2 (Non-Linear Model) : 0.2486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8528 (months ) Biowin4 (Primary Survey Model) : 3.2112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5223 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5059 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): 0.000644 Pa (4.83E-006 mm Hg) Log Koa (Koawin est ): 13.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00466 Octanol/air (Koa) model: 12.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.144 Mackay model : 0.271 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2068 E-12 cm3/molecule-sec Half-Life = 3.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1157 Log Koc: 3.063 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.045E-004 L/mol-sec Kb Half-Life at pH 8: 107.390 years Kb Half-Life at pH 7: 1073.895 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.524 (BCF = 3.342) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.22E+010 hours (2.592E+009 days) Half-Life from Model Lake : 6.786E+011 hours (2.827E+010 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.94e-007 80 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.55e+003 hr
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