Try beta.chemspider
1,4-Bis(pentylamino)-9,10-anthraquinone
CCCCCNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCCCCC
InChI=1S/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3
RHGBRYSELHPAFL-UHFFFAOYSA-N
CSID:68356, http://www.chemspider.com/Chemical-Structure.68356.html (accessed 21:01, Apr 24, 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) = 8.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.00 (Adapted Stein & Brown method) Melting Pt (deg C): 223.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-011 (Modified Grain method) Subcooled liquid VP: 7.15E-009 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): 3.308e-005 log Kow used: 8.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.115E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.18 (KowWin est) Log Kaw used: -12.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3304 Biowin2 (Non-Linear Model) : 0.0323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6445 (weeks-months) Biowin4 (Primary Survey Model) : 3.5786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0484 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6626 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): 9.53E-007 Pa (7.15E-009 mm Hg) Log Koa (Koawin est ): 20.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15 Octanol/air (Koa) model: 4.91E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2551 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.242 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.394E+004 Log Koc: 4.379 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 = 0.848 (BCF = 7.05) log Kow used: 8.18 (estimated) Volatilization from Water: Henry LC: 1.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.157E+010 hours (2.566E+009 days) Half-Life from Model Lake : 6.717E+011 hours (2.799E+010 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 1.13e-005 4.48 1000 Water 1.6 900 1000 Soil 40.2 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 4.09e+003 hr
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