Try beta.chemspider
1,4-Bis{[2-(dimethylamino)ethyl]amino}-5,8-dihydroxy-9,10-anthraquinone
CN(C)CCNc1ccc(c2c1C(=O)c3c(ccc(c3C2=O)O)O)NCCN(C)C
InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-6-14(24-10-12-26(3)4)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3
DBAMBJQJKDHEQX-UHFFFAOYSA-N
CSID:119325, http://www.chemspider.com/Chemical-Structure.119325.html (accessed 19:48, Apr 25, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.02 (Adapted Stein & Brown method) Melting Pt (deg C): 255.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-015 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 1.832 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.540E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -21.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0816 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5759 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4948 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4040 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0876 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): 1.4E-010 Pa (1.05E-012 mm Hg) Log Koa (Koawin est ): 25.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+004 Octanol/air (Koa) model: 7.35E+012 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 = 215.7445 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 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 : 8268 Log Koc: 3.917 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 = 1.727 (BCF = 53.35) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.42E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.374E+019 hours (3.489E+018 days) Half-Life from Model Lake : 9.135E+020 hours (3.806E+019 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 3.41e-011 1.19 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.06 3.89e+004 0 Persistence Time: 8.32e+003 hr
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