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2-Chloro-3-(methylamino)-1,4-naphthoquinone
CNC1=C(C(=O)c2ccccc2C1=O)Cl
InChI=1S/C11H8ClNO2/c1-13-9-8(12)10(14)6-4-2-3-5-7(6)11(9)15/h2-5,13H,1H3
VOILDFZXZBSUTR-UHFFFAOYSA-N
CSID:228361, http://www.chemspider.com/Chemical-Structure.228361.html (accessed 02:54, Apr 24, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.00 (Adapted Stein & Brown method) Melting Pt (deg C): 130.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-006 (Modified Grain method) Subcooled liquid VP: 0.0001 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): 7199 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7290.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.532E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -9.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6981 Biowin2 (Non-Linear Model) : 0.1434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5157 (weeks-months) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3559 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2464 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): 0.0133 Pa (0.0001 mm Hg) Log Koa (Koawin est ): 11.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 0.0422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00806 Mackay model : 0.0177 Octanol/air (Koa) model: 0.771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7119 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.85 Log Koc: 1.689 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 = -0.026 (BCF = 0.9412) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.554E+007 hours (2.731E+006 days) Half-Life from Model Lake : 7.149E+008 hours (2.979E+007 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00013 3.83 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1.41e+003 hr
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