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2-Carboxy-3-methoxybenzenediazonium
COc1cccc([N+]#N)c1C(O)=O
InChI=1S/C8H6N2O3/c1-13-6-4-2-3-5(10-9)7(6)8(11)12/h2-4H,1H3/p+1
OVTVDJSRLJZYDG-UHFFFAOYSA-O
CSID:10595656, http://www.chemspider.com/Chemical-Structure.10595656.html (accessed 04:58, Jul 8, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.05 (Adapted Stein & Brown method) Melting Pt (deg C): 211.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-010 (Modified Grain method) Subcooled liquid VP: 3.07E-008 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): 1165 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.455E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -7.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7373 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6981 (weeks-months) Biowin4 (Primary Survey Model) : 3.5657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6095 Biowin6 (MITI Non-Linear Model): 0.6294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1983 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): 4.09E-006 Pa (3.07E-008 mm Hg) Log Koa (Koawin est ): 9.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.733 Octanol/air (Koa) model: 0.000843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.0632 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3496 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.97 (estimated) Volatilization from Water: Henry LC: 6.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+006 hours (4.918E+004 days) Half-Life from Model Lake : 1.288E+007 hours (5.365E+005 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0538 1.27 1000 Water 29 900 1000 Soil 70.9 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 923 hr
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