4-[(Cyclohexylmethyl)amino]-1,2-naphthalenedione
O=C2c3ccccc3C(\NCC1CCCCC1)=C/C2=O
InChI=1S/C17H19NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h4-5,8-10,12,18H,1-3,6-7,11H2
IHEADIAUWUJXJY-UHFFFAOYSA-N
CSID:8598642, http://www.chemspider.com/Chemical-Structure.8598642.html (accessed 20:24, Dec 3, 2023)
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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.38 (Adapted Stein & Brown method) Melting Pt (deg C): 157.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-007 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 83.96 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.345E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7731 Biowin2 (Non-Linear Model) : 0.5729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months) Biowin4 (Primary Survey Model) : 3.5024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1437 Biowin6 (MITI Non-Linear Model): 0.0281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0235 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): 0.000523 Pa (3.92E-006 mm Hg) Log Koa (Koawin est ): 13.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00574 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2794 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1450 Log Koc: 3.161 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 = 2.320 (BCF = 208.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 4.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.014E+008 hours (8.393E+006 days) Half-Life from Model Lake : 2.198E+009 hours (9.157E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 4.34e-005 2.07 1000 Water 11 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.16 8.1e+003 0 Persistence Time: 1.88e+003 hr
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