Try beta.chemspider
- 1 of 1 defined stereocentres
(6S)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CCCCCCCCO[C@H]1Cn2cc(nc2OC1)[N+](=O)[O-]
InChI=1S/C14H23N3O4/c1-2-3-4-5-6-7-8-20-12-9-16-10-13(17(18)19)15-14(16)21-11-12/h10,12H,2-9,11H2,1H3/t12-/m0/s1
JYFIPBONAFMXAW-LBPRGKRZSA-N
CSID:416628, http://www.chemspider.com/Chemical-Structure.416628.html (accessed 15:10, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.50 (Adapted Stein & Brown method) Melting Pt (deg C): 182.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.9467 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -7.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1939 Biowin2 (Non-Linear Model) : 0.0448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months) Biowin4 (Primary Survey Model) : 3.6468 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2431 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0314 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 11.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7782 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 350.2 Log Koc: 2.544 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 = 1.671 (BCF = 46.84) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 9.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+006 hours (4.519E+004 days) Half-Life from Model Lake : 1.183E+007 hours (4.929E+005 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.0123 5.49 1000 Water 10.6 900 1000 Soil 83.3 1.8e+003 1000 Sediment 6.05 8.1e+003 0 Persistence Time: 1.88e+003 hr
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