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5-Nitro-2-(2-oxo-2-phenylethyl)isoquinolinium
c1ccc(cc1)C(=O)C[n+]2ccc3c(c2)cccc3[N+](=O)[O-]
InChI=1S/C17H13N2O3/c20-17(13-5-2-1-3-6-13)12-18-10-9-15-14(11-18)7-4-8-16(15)19(21)22/h1-11H,12H2/q+1
ITZIQUBIRYBIGM-UHFFFAOYSA-N
CSID:375087, http://www.chemspider.com/Chemical-Structure.375087.html (accessed 18:42, May 21, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.47 (Adapted Stein & Brown method) Melting Pt (deg C): 188.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.68E-007 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): 7.556 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.720E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -9.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4378 Biowin2 (Non-Linear Model) : 0.0896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3809 (weeks-months) Biowin4 (Primary Survey Model) : 3.2989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0905 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5754 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): 7.57E-005 Pa (5.68E-007 mm Hg) Log Koa (Koawin est ): 12.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0396 Octanol/air (Koa) model: 1.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.76 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5403 E-12 cm3/molecule-sec Half-Life = 3.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.545E+004 Log Koc: 4.406 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 = 1.038 (BCF = 10.93) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 7.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+008 hours (5.412E+006 days) Half-Life from Model Lake : 1.417E+009 hours (5.904E+007 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.000171 72.5 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.604 8.1e+003 0 Persistence Time: 1.83e+003 hr
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