Try beta.chemspider
- Double-bond stereo
5-Methyl-3-{(E)-[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one
CC1CN(C(=O)O1)/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI=1S/C9H9N3O5/c1-6-5-11(9(13)16-6)10-4-7-2-3-8(17-7)12(14)15/h2-4,6H,5H2,1H3/b10-4+
TUTQORSNAITDSX-ONNFQVAWSA-N
CSID:7842790, http://www.chemspider.com/Chemical-Structure.7842790.html (accessed 00:12, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.41 (Adapted Stein & Brown method) Melting Pt (deg C): 140.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-006 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 657.6 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1682.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.892E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -8.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3286 Biowin2 (Non-Linear Model) : 0.0523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5010 (weeks-months) Biowin4 (Primary Survey Model) : 3.3943 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1478 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3041 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): 0.0028 Pa (2.1E-005 mm Hg) Log Koa (Koawin est ): 10.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00107 Octanol/air (Koa) model: 0.00383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0373 Mackay model : 0.0789 Octanol/air (Koa) model: 0.234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6607 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1341 Log Koc: 3.128 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 = 0.405 (BCF = 2.541) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 4.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.096E+007 hours (8.734E+005 days) Half-Life from Model Lake : 2.287E+008 hours (9.528E+006 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000527 8.65 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight