Try beta.chemspider
Pyrazino[2,3-a]phenazine-11-carboxylic acid
c1cc(c2c(c1)nc3ccc4c(c3n2)nccn4)C(=O)O
InChI=1S/C15H8N4O2/c20-15(21)8-2-1-3-10-12(8)19-14-11(18-10)5-4-9-13(14)17-7-6-16-9/h1-7H,(H,20,21)
XTECTQGMEUFVLV-UHFFFAOYSA-N
CSID:9240831, http://www.chemspider.com/Chemical-Structure.9240831.html (accessed 21:57, May 11, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.38 (Adapted Stein & Brown method) Melting Pt (deg C): 214.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 102 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-017 atm-m3/mole Group Method: 6.29E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.769E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -14.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1356 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8772 (months ) Biowin4 (Primary Survey Model) : 2.7547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3248 Biowin6 (MITI Non-Linear Model): 0.1031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4336 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): 3E-006 Pa (2.25E-008 mm Hg) Log Koa (Koawin est ): 16.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 4.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8876 E-12 cm3/molecule-sec Half-Life = 0.982 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 242.9 Log Koc: 2.386 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: 1.30 (estimated) Volatilization from Water: Henry LC: 2.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.288E+013 hours (1.37E+012 days) Half-Life from Model Lake : 3.586E+014 hours (1.494E+013 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.64e-008 23.6 1000 Water 38.7 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 0.0903 1.3e+004 0 Persistence Time: 1.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight