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3',5'-Bis(2-methyl-2-propanyl)-6-nitro-2-(4-nitrophenyl)-4H,4'H-spiro[1,4-benzoxazine-3,1'-cyclohexa[2,5]dien]-4'-one
CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)C(Oc3ccc(cc3N2)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C27H29N3O6/c1-25(2,3)19-14-27(15-20(23(19)31)26(4,5)6)24(16-7-9-17(10-8-16)29(32)33)36-22-12-11-18(30(34)35)13-21(22)28-27/h7-15,24,28H,1-6H3
DYTPCUSJJXZPEU-UHFFFAOYSA-N
CSID:2368325, http://www.chemspider.com/Chemical-Structure.2368325.html (accessed 13:26, Apr 23, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.73 (Adapted Stein & Brown method) Melting Pt (deg C): 265.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-014 (Modified Grain method) Subcooled liquid VP: 3.43E-011 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): 0.001457 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.623e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.529E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -13.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7433 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9218 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4080 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7046 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3458 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): 4.57E-009 Pa (3.43E-011 mm Hg) Log Koa (Koawin est ): 20.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 656 Octanol/air (Koa) model: 3.98E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.3708 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.543E+005 Log Koc: 5.405 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 = 4.129 (BCF = 1.346e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.619E+012 hours (1.925E+011 days) Half-Life from Model Lake : 5.039E+013 hours (2.1E+012 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 1.33e-005 3.03 1000 Water 0.944 4.32e+003 1000 Soil 57.3 8.64e+003 1000 Sediment 41.7 3.89e+004 0 Persistence Time: 1.37e+004 hr
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