7-{[Bis(2-chloroethyl)amino]methyl}-6-hydroxy-2H-naphtho[1,8-bc]furan-2-one
c1cc2c3c(c1)C(=O)Oc3cc(c2O)CN(CCCl)CCCl
InChI=1S/C16H15Cl2NO3/c17-4-6-19(7-5-18)9-10-8-13-14-11(15(10)20)2-1-3-12(14)16(21)22-13/h1-3,8,20H,4-7,9H2
FFEJZWZVRIARDK-UHFFFAOYSA-N
CSID:2300156, http://www.chemspider.com/Chemical-Structure.2300156.html (accessed 12:55, Apr 19, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.46 (Adapted Stein & Brown method) Melting Pt (deg C): 216.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-011 (Modified Grain method) Subcooled liquid VP: 2.09E-009 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): 303.5 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.788E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -11.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4475 Biowin2 (Non-Linear Model) : 0.0594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0428 (months ) Biowin4 (Primary Survey Model) : 3.1363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2002 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3006 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): 2.79E-007 Pa (2.09E-009 mm Hg) Log Koa (Koawin est ): 13.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5060 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.031E+004 Log Koc: 4.605 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 = 0.965 (BCF = 9.23) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 7.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+010 hours (6.355E+008 days) Half-Life from Model Lake : 1.664E+011 hours (6.933E+009 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.000286 3 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.0971 1.3e+004 0 Persistence Time: 2.05e+003 hr
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