Try beta.chemspider
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6-[2,2-Bis(difluoromethyl)-6-nitro-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-1(2H)-pyridinolate
c1cc2c(cc1[N+](=O)[O-])N(CC(O2)(C(F)F)C(F)F)C3=CC=CCN3[O-]
InChI=1S/C15H12F4N3O4/c16-13(17)15(14(18)19)8-20(12-3-1-2-6-21(12)23)10-7-9(22(24)25)4-5-11(10)26-15/h1-5,7,13-14H,6,8H2/q-1
RNHICCNROBDFRJ-UHFFFAOYSA-N
CSID:171120, http://www.chemspider.com/Chemical-Structure.171120.html (accessed 05:17, Apr 25, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.05 (Adapted Stein & Brown method) Melting Pt (deg C): 200.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-011 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 9.724 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.937E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -8.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0066 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6752 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3631 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6876 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 11.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 0.032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0138 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.916E+004 Log Koc: 4.593 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 = 1.338 (BCF = 21.78) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 8.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.353E+007 hours (5.639E+005 days) Half-Life from Model Lake : 1.477E+008 hours (6.152E+006 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.021 1.62 1000 Water 13.1 4.32e+003 1000 Soil 86.7 8.64e+003 1000 Sediment 0.161 3.89e+004 0 Persistence Time: 3.19e+003 hr
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