Try beta.chemspider
8,9-Dihydroxy-4-oxo-2,3,4,5-tetrahydro-1H-3a,5-diaza-10b-azoniaacephenanthrylene-1-carboxylate
c1c2cc(c(cc2[n+]3c4c1[nH]c(=O)n4CCC3C(=O)[O-])O)O
InChI=1S/C14H11N3O5/c18-10-4-6-3-7-12-16(14(22)15-7)2-1-8(13(20)21)17(12)9(6)5-11(10)19/h3-5,8H,1-2H2,(H3,15,18,20,21,22)
OYCRPNDFFNMBOG-UHFFFAOYSA-N
CSID:4954808, http://www.chemspider.com/Chemical-Structure.4954808.html (accessed 01:43, Apr 26, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.64 (Adapted Stein & Brown method) Melting Pt (deg C): 245.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-014 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 1633 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 440.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.969E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -22.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9080 Biowin2 (Non-Linear Model) : 0.7644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0086 (weeks ) Biowin4 (Primary Survey Model) : 3.8766 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1991 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6974 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): 6.63E-010 Pa (4.97E-012 mm Hg) Log Koa (Koawin est ): 23.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53E+003 Octanol/air (Koa) model: 2.21E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7129 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2469 Log Koc: 3.392 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: 1.69 (estimated) Volatilization from Water: Henry LC: 1.33E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.653E+020 hours (3.189E+019 days) Half-Life from Model Lake : 8.349E+021 hours (3.479E+020 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 7.9e-012 1.23 1000 Water 26.6 360 1000 Soil 73.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 674 hr
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