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- Double-bond stereo
6-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-N-(2,3-dimethylphenyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
O1c2ccc(cc2OC1)\C=N\Nc4nc5nonc5nc4Nc3cccc(c3C)C
InChI=1S/C20H17N7O3/c1-11-4-3-5-14(12(11)2)22-17-18(24-20-19(23-17)26-30-27-20)25-21-9-13-6-7-15-16(8-13)29-10-28-15/h3-9H,10H2,1-2H3,(H,22,23,26)(H,24,25,27)/b21-9+
LCLKQTIOOLRXEH-ZVBGSRNCSA-N
CSID:7867233, http://www.chemspider.com/Chemical-Structure.7867233.html (accessed 19:32, May 21, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.68 (Adapted Stein & Brown method) Melting Pt (deg C): 244.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-012 (Modified Grain method) Subcooled liquid VP: 4.8E-010 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): 1.462 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.261E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -17.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6949 Biowin2 (Non-Linear Model) : 0.7358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9068 (months ) Biowin4 (Primary Survey Model) : 3.1745 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4888 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): 6.4E-008 Pa (4.8E-010 mm Hg) Log Koa (Koawin est ): 20.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.9 Octanol/air (Koa) model: 2.06E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 404.3998 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.043 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.694E+004 Log Koc: 4.430 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 = 2.276 (BCF = 188.6) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.573E+015 hours (2.322E+014 days) Half-Life from Model Lake : 6.08E+016 hours (2.533E+015 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 3e-009 0.635 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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