Try beta.chemspider
1,4-Diamino-9,10-anthraquinone
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N
InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
FBMQNRKSAWNXBT-UHFFFAOYSA-N
CSID:29150, http://www.chemspider.com/Chemical-Structure.29150.html (accessed 01:56, Apr 27, 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) = 3.16 Log Kow (Exper. database match) = 3.00 Exper. Ref: Baughman,GL & Weber,EJ (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.73 (Adapted Stein & Brown method) Melting Pt (deg C): 188.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) MP (exp database): 268 deg C VP (exp database): 2.00E-10 mm Hg at 25 deg C Subcooled liquid VP: 5.06E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.842 log Kow used: 3.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.33 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.243 mg/L Wat Sol (Exper. database match) = 0.33 Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-para) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-016 atm-m3/mole Group Method: Incomplete Exper Database: 4.79E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.064E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (exp database) Log Kaw used: -7.708 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1803 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3578 (weeks-months) Biowin4 (Primary Survey Model) : 3.2428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0272 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0759 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): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 10.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 0.0125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.5134 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.85 Log Koc: 1.929 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 = 0.770 (BCF = 5.888) log Kow used: 3.00 (expkow database) Volatilization from Water: Henry LC: 4.79E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.887E+006 hours (7.861E+004 days) Half-Life from Model Lake : 2.058E+007 hours (8.576E+005 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.0476 3.75 1000 Water 14.8 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.47e+003 hr
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