3-{[Bis(2-chloroethyl)amino]methyl}-1,8-dihydroxy-9,10-anthraquinone
c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CN(CCCl)CCCl)C2=O
InChI=1S/C19H17Cl2NO4/c20-4-6-22(7-5-21)10-11-8-13-17(15(24)9-11)19(26)16-12(18(13)25)2-1-3-14(16)23/h1-3,8-9,23-24H,4-7,10H2
ZGEUYISZDDGVTQ-UHFFFAOYSA-N
CSID:115593, http://www.chemspider.com/Chemical-Structure.115593.html (accessed 08:40, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.71 (Adapted Stein & Brown method) Melting Pt (deg C): 242.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-014 (Modified Grain method) Subcooled liquid VP: 6.99E-012 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): 0.3754 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.229E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -12.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3771 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7946 (months ) Biowin4 (Primary Survey Model) : 2.8246 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0036 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2710 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): 9.32E-010 Pa (6.99E-012 mm Hg) Log Koa (Koawin est ): 17.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+003 Octanol/air (Koa) model: 1.39E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.7190 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.44E+004 Log Koc: 4.387 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 = 2.450 (BCF = 281.7) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 6.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.78E+011 hours (7.418E+009 days) Half-Life from Model Lake : 1.942E+012 hours (8.092E+010 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.00455 4.23 1000 Water 5.55 1.44e+003 1000 Soil 69.5 2.88e+003 1000 Sediment 24.9 1.3e+004 0 Persistence Time: 3.63e+003 hr
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