- 1 of 1 defined stereocentres
(2S)-2-{[(2,4,5,7-Tetranitro-9H-fluoren-9-ylidene)amino]oxy}propanoic acid
C[C@@H](C(=O)O)ON=C1c2cc(cc(c2-c3c1cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C16H9N5O11/c1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31/h2-6H,1H3,(H,22,23)/t6-/m0/s1
MQTMHRXULFJFOC-LURJTMIESA-N
CSID:16737254, http://www.chemspider.com/Chemical-Structure.16737254.html (accessed 20:00, Mar 28, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.25 (Adapted Stein & Brown method) Melting Pt (deg C): 272.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-014 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 165 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Dinitrobenzenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.024E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -17.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0028 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2362 (months ) Biowin4 (Primary Survey Model) : 3.3712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8340 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0114 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): 1.79E-009 Pa (1.34E-011 mm Hg) Log Koa (Koawin est ): 18.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+003 Octanol/air (Koa) model: 2.02E+006 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 = 54.9796 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.335 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.989500 E-17 cm3/molecule-sec Half-Life = 1.158 Days (at 7E11 mol/cm3) Half-Life = 27.796 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 : 2.148E+005 Log Koc: 5.332 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: 1.15 (estimated) Volatilization from Water: Henry LC: 4.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.955E+016 hours (1.231E+015 days) Half-Life from Model Lake : 3.224E+017 hours (1.343E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.45e-008 4 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight