Try beta.chemspider
5-Hydroxy-1H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-7(4H)-one
C1=C(Nc2c(non2)N=C1O)O
InChI=1S/C5H4N4O3/c10-2-1-3(11)7-5-4(6-2)8-12-9-5/h1,10H,(H,6,8)(H,7,9,11)
NTPQLEWWFIMFAU-UHFFFAOYSA-N
CSID:12956652, http://www.chemspider.com/Chemical-Structure.12956652.html (accessed 22:18, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.87 (Adapted Stein & Brown method) Melting Pt (deg C): 153.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-008 (Modified Grain method) Subcooled liquid VP: 4.83E-007 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): 4.08e+005 log Kow used: -0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -9.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5925 Biowin2 (Non-Linear Model) : 0.4582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8527 (weeks ) Biowin4 (Primary Survey Model) : 3.6263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2216 Biowin6 (MITI Non-Linear Model): 0.0744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6175 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): 6.44E-005 Pa (4.83E-007 mm Hg) Log Koa (Koawin est ): 8.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0466 Octanol/air (Koa) model: 0.000105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.00835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4200 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.275 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.95 (estimated) Volatilization from Water: Henry LC: 6.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+008 hours (4.934E+006 days) Half-Life from Model Lake : 1.292E+009 hours (5.383E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000459 4.42 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight