Try beta.chemspider
1-Amino-4-anilino-9,10-anthraquinone
c1ccc(cc1)Nc2ccc(c3c2C(=O)c4ccccc4C3=O)N
InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2
XUDJOVURIXHNRW-UHFFFAOYSA-N
CSID:19232, http://www.chemspider.com/Chemical-Structure.19232.html (accessed 09:46, May 13, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.00 (Adapted Stein & Brown method) Melting Pt (deg C): 218.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-010 (Modified Grain method) MP (exp database): 192 deg C Subcooled liquid VP: 1.36E-008 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): 0.02014 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.000192 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45235 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.949E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -14.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2721 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2117 (months ) Biowin4 (Primary Survey Model) : 3.1379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2125 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3349 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 19.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 6.58E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3575 Log Koc: 3.553 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 = 2.599 (BCF = 397.5) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 2.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.74E+012 hours (1.975E+011 days) Half-Life from Model Lake : 5.171E+013 hours (2.155E+012 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 3.44e-008 1.28 1000 Water 4.56 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 4.07e+003 hr
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