Try beta.chemspider
1,4-Diamino-2,3-diphenoxy-9,10-anthraquinone
c1ccc(cc1)Oc2c(c3c(c(c2Oc4ccccc4)N)C(=O)c5ccccc5C3=O)N
InChI=1S/C26H18N2O4/c27-21-19-20(24(30)18-14-8-7-13-17(18)23(19)29)22(28)26(32-16-11-5-2-6-12-16)25(21)31-15-9-3-1-4-10-15/h1-14H,27-28H2
NZTGGRGGJFCKGG-UHFFFAOYSA-N
CSID:72986, http://www.chemspider.com/Chemical-Structure.72986.html (accessed 06:02, Jun 1, 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) = 5.59 Log Kow (Exper. database match) = 5.19 Exper. Ref: Sijm,DTHM et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.14 (Adapted Stein & Brown method) Melting Pt (deg C): 278.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-013 (Modified Grain method) MP (exp database): 195 deg C Subcooled liquid VP: 6.14E-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): 0.00637 log Kow used: 5.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.053 mg/L ( deg C) Exper. Ref: SIJM,DTHM ET AL. (1999) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037386 mg/L Wat Sol (Exper. database match) = 0.05 Exper. Ref: SIJM,DTHM ET AL. (1999) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-para) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.726E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (exp database) Log Kaw used: -17.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6126 Biowin2 (Non-Linear Model) : 0.5950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8785 (months ) Biowin4 (Primary Survey Model) : 3.1411 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1190 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0470 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): 8.19E-010 Pa (6.14E-012 mm Hg) Log Koa (Koawin est ): 22.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+003 Octanol/air (Koa) model: 4.9E+009 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 = 181.5916 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.175E+004 Log Koc: 4.337 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 = 2.456 (BCF = 286) log Kow used: 5.19 (expkow database) Volatilization from Water: Henry LC: 1.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.333E+015 hours (2.639E+014 days) Half-Life from Model Lake : 6.909E+016 hours (2.879E+015 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 1.93e-008 1.41 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
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