Try beta.chemspider
Methyl 6-nitro-1H-indole-2-carboxylate
COC(=O)c1cc2ccc(cc2[nH]1)[N+](=O)[O-]
InChI=1S/C10H8N2O4/c1-16-10(13)9-4-6-2-3-7(12(14)15)5-8(6)11-9/h2-5,11H,1H3
XYESWWUBKWDGNI-UHFFFAOYSA-N
CSID:9991518, http://www.chemspider.com/Chemical-Structure.9991518.html (accessed 16:44, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.35 (Adapted Stein & Brown method) Melting Pt (deg C): 138.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-006 (Modified Grain method) Subcooled liquid VP: 3.46E-005 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): 486.9 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 635.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.470E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5119 Biowin2 (Non-Linear Model) : 0.8105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6832 (weeks-months) Biowin4 (Primary Survey Model) : 3.6506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2465 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3326 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): 0.00461 Pa (3.46E-005 mm Hg) Log Koa (Koawin est ): 10.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00065 Octanol/air (Koa) model: 0.0137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0229 Mackay model : 0.0495 Octanol/air (Koa) model: 0.522 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5075 E-12 cm3/molecule-sec Half-Life = 2.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.475 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0362 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 538.3 Log Koc: 2.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.615 (BCF = 4.12) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.861E+007 hours (1.609E+006 days) Half-Life from Model Lake : 4.212E+008 hours (1.755E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000247 57 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight