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2-(Benzylamino)-1,4-naphthoquinone
c1ccc(cc1)CNC2=CC(=O)c3ccccc3C2=O
InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)17(20)14-9-5-4-8-13(14)16/h1-10,18H,11H2
DCPOAJXJBIMQSU-UHFFFAOYSA-N
CSID:2036669, http://www.chemspider.com/Chemical-Structure.2036669.html (accessed 11:03, Apr 26, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.75 (Adapted Stein & Brown method) Melting Pt (deg C): 165.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 389.8 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.359E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -10.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9178 Biowin2 (Non-Linear Model) : 0.7812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6188 (weeks-months) Biowin4 (Primary Survey Model) : 3.4716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2220 Biowin6 (MITI Non-Linear Model): 0.0625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4920 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 13.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 6.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.6676 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.534 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1164 Log Koc: 3.066 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 = 0.910 (BCF = 8.121) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.334E+008 hours (2.639E+007 days) Half-Life from Model Lake : 6.909E+009 hours (2.879E+008 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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-005 3.01 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.42 8.1e+003 0 Persistence Time: 1.81e+003 hr
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