3,5-Dinitro-1,2-benzenediol
[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O CopyCopied
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H CopyCopied
VDCDWNDTNSWDFJ-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1,2-Benzenediol, 3,5-dinitro-
3,5-dinitrobenzene-1,2-diol
(OR-486)
[7659-29-2]
3,5-dinitro-1,2-benzenediol
3,5-Dinitrocatechol
3,5-DINITROCATECHOL (OR-486)
3,5-dinitropyrocatechol
4-06-00-05631 (Beilstein Handbook Reference) [Beilstein]
7659-29-2 [RN]
C057726
OR 486
OR486
Pyrocatechol, 3,5-dinitro-
Ro 01-2812
Ro 12812
BRN 2217246 [DBID]
D131_SIGMA [DBID]
DivK1c_000067 [DBID]
EU-0100477 [DBID]
KBio1_000067 [DBID]
KBio2_000667 [DBID]
KBio2_003235 [DBID]
KBio2_005803 [DBID]
KBioGR_001074 [DBID]
KBioSS_000667 [DBID]
Lopac-D-131 [DBID]
NCGC00015309-01 [DBID]
NCGC00024612-01 [DBID]
NINDS_000067 [DBID]
OR-486 [DBID]
SPBio_001218 [DBID]
Spectrum_000187 [DBID]
Spectrum2_001109 [DBID]
Spectrum4_000747 [DBID]
Tocris-0483 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.53 (Adapted Stein & Brown method) Melting Pt (deg C): 149.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-007 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 3773 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5722.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-012 atm-m3/mole Group Method: 5.60E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.340E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -9.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2738 Biowin2 (Non-Linear Model) : 0.0460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5305 (weeks-months) Biowin4 (Primary Survey Model) : 3.4216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1135 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3785 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): 0.000475 Pa (3.56E-006 mm Hg) Log Koa (Koawin est ): 11.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00632 Octanol/air (Koa) model: 0.0372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.186 Mackay model : 0.336 Octanol/air (Koa) model: 0.749 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4552 E-12 cm3/molecule-sec Half-Life = 23.499 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 601.5 Log Koc: 2.779 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 = 0.259 (BCF = 1.816) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 2.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.886E+008 hours (1.202E+007 days) Half-Life from Model Lake : 3.148E+009 hours (1.312E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 4.5e-005 564 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
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