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(E)-(3-Diazonio-5-methoxy-2H-indol-2-ylidene)(dimethylamino)methanolate
[O-]/C(=C1/N=C\2/C=C\C(\OC)=C/C/2=C1\[N+]#N)N(C)C
InChI=1S/C12H12N4O2/c1-16(2)12(17)11-10(15-13)8-6-7(18-3)4-5-9(8)14-11/h4-6H,1-3H3
UVSPJZIAJCYWLO-UHFFFAOYSA-N
CSID:8281395, http://www.chemspider.com/Chemical-Structure.8281395.html (accessed 01:10, Jul 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.96 (Adapted Stein & Brown method) Melting Pt (deg C): 233.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-014 (Modified Grain method) Subcooled liquid VP: 8.29E-012 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): 1424 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.149e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.079E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -8.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3907 Biowin2 (Non-Linear Model) : 0.0199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5781 (weeks-months) Biowin4 (Primary Survey Model) : 3.3689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1041 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0830 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): 1.11E-009 Pa (8.29E-012 mm Hg) Log Koa (Koawin est ): 9.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 0.00106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.7092 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.406 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 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 : 20.49 Log Koc: 1.312 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 = 0.424 (BCF = 2.654) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.625E+006 hours (2.344E+005 days) Half-Life from Model Lake : 6.137E+007 hours (2.557E+006 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.043 0.66 1000 Water 40.8 900 1000 Soil 59 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 711 hr
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