10-Nitroso-9-phenanthrenol
c1ccc2c(c1)c3ccccc3c(c2N=O)O
InChI=1S/C14H9NO2/c16-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)15-17/h1-8,16H
HMJPSXRANHDJOF-UHFFFAOYSA-N
CSID:85924, http://www.chemspider.com/Chemical-Structure.85924.html (accessed 14:43, Mar 28, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.01 (Adapted Stein & Brown method) Melting Pt (deg C): 148.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-007 (Modified Grain method) Subcooled liquid VP: 6.23E-006 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): 6.31 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.592E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7571 Biowin2 (Non-Linear Model) : 0.6786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7622 (weeks ) Biowin4 (Primary Survey Model) : 3.5654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1780 Biowin6 (MITI Non-Linear Model): 0.0780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1534 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): 0.000831 Pa (6.23E-006 mm Hg) Log Koa (Koawin est ): 12.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 0.577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.5304 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.123E+005 Log Koc: 5.050 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 = 2.176 (BCF = 149.9) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 5.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.565E+007 hours (6.52E+005 days) Half-Life from Model Lake : 1.707E+008 hours (7.113E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00111 3.15 1000 Water 16 360 1000 Soil 82.9 720 1000 Sediment 1.14 3.24e+003 0 Persistence Time: 787 hr
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