Try beta.chemspider
7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-amine
c1cc(c2c(c1N)non2)N3CCOCC3
InChI=1S/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2
LWCSTSZSZFUHAT-UHFFFAOYSA-N
CSID:933863, http://www.chemspider.com/Chemical-Structure.933863.html (accessed 05:13, May 10, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.93 (Adapted Stein & Brown method) Melting Pt (deg C): 153.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-006 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 323.5 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6822e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.541E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -10.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1437 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3141 (weeks-months) Biowin4 (Primary Survey Model) : 3.1239 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0888 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4448 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): 0.00472 Pa (3.54E-005 mm Hg) Log Koa (Koawin est ): 12.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000636 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0224 Mackay model : 0.0484 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.8190 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.022 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.4 Log Koc: 2.325 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 = 1.127 (BCF = 13.38) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 7.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+009 hours (5.092E+007 days) Half-Life from Model Lake : 1.333E+010 hours (5.555E+008 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 6.24e-006 0.934 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.6e+003 hr
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