Try beta.chemspider
3,6-Bis(dibutylamino)-9,10-phenanthrenedione
CCCCN(CCCC)c1ccc2c(c1)-c3cc(ccc3C(=O)C2=O)N(CCCC)CCCC
InChI=1S/C30H42N2O2/c1-5-9-17-31(18-10-6-2)23-13-15-25-27(21-23)28-22-24(14-16-26(28)30(34)29(25)33)32(19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3
YSZQAWHTAATMJC-UHFFFAOYSA-N
CSID:4366361, http://www.chemspider.com/Chemical-Structure.4366361.html (accessed 18:39, Apr 23, 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) = 9.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.88 (Adapted Stein & Brown method) Melting Pt (deg C): 252.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 4.066e-007 log Kow used: 9.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8962e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.534E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.81 (KowWin est) Log Kaw used: -9.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5505 Biowin2 (Non-Linear Model) : 0.3470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8605 (weeks ) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1901 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1635 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 18.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 1.9E+006 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 = 253.6527 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 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 : 5.608E+005 Log Koc: 5.749 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 = 0.500 (BCF = 3.162) log Kow used: 9.81 (estimated) Volatilization from Water: Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.173E+007 hours (2.572E+006 days) Half-Life from Model Lake : 6.735E+008 hours (2.806E+007 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0358 1.01 1000 Water 3.7 360 1000 Soil 28.9 720 1000 Sediment 67.4 3.24e+003 0 Persistence Time: 1.26e+003 hr
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