5-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone
CC1=C(CCC(C1)(C)C)Cn2c3ccccc3nc-4c(=O)cccc24
InChI=1S/C22H24N2O/c1-15-13-22(2,3)12-11-16(15)14-24-18-8-5-4-7-17(18)23-21-19(24)9-6-10-20(21)25/h4-10H,11-14H2,1-3H3
AMQJGKJHNQVSQU-UHFFFAOYSA-N
CSID:114756, http://www.chemspider.com/Chemical-Structure.114756.html (accessed 11:30, Mar 29, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.43 (Adapted Stein & Brown method) Melting Pt (deg C): 189.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-009 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 0.1082 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.079779 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.424E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -4.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2069 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9751 (months ) Biowin4 (Primary Survey Model) : 2.9044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0151 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1399 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): 6.04E-005 Pa (4.53E-007 mm Hg) Log Koa (Koawin est ): 10.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0497 Octanol/air (Koa) model: 0.00679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.642 Mackay model : 0.799 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.0882 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 577.522461 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.857 Min Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.479E+004 Log Koc: 4.394 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 = 3.685 (BCF = 4841) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 4.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2467 hours (102.8 days) Half-Life from Model Lake : 2.707E+004 hours (1128 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.000679 0.0456 1000 Water 4.35 1.44e+003 1000 Soil 42.9 2.88e+003 1000 Sediment 52.7 1.3e+004 0 Persistence Time: 3.23e+003 hr
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