Try beta.chemspider
(Dinitromethyl)benzene
c1ccc(cc1)C([N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C7H6N2O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H
VMMLSJNPNVTYMN-UHFFFAOYSA-N
CSID:120181, http://www.chemspider.com/Chemical-Structure.120181.html (accessed 01:43, May 3, 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) = -0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.67 (Adapted Stein & Brown method) Melting Pt (deg C): 194.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-011 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 1.133e+005 log Kow used: -0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2824.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.507E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.84 (KowWin est) Log Kaw used: -16.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7884 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8165 (weeks ) Biowin4 (Primary Survey Model) : 3.5884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.1620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1725 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): 3.61E-007 Pa (2.71E-009 mm Hg) Log Koa (Koawin est ): 15.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3 Octanol/air (Koa) model: 804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7559 E-12 cm3/molecule-sec Half-Life = 2.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1333 Log Koc: 3.125 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: -0.84 (estimated) Volatilization from Water: Henry LC: 1.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.336E+014 hours (3.057E+013 days) Half-Life from Model Lake : 8.003E+015 hours (3.335E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.08e-008 54 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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