Try beta.chemspider
1,1'-[1,5-Pentanediylbis(oxy)]bis(4-nitrobenzene)
c1cc(ccc1[N+](=O)[O-])OCCCCCOc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C17H18N2O6/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2
PALCOFOSTAKMDG-UHFFFAOYSA-N
CSID:478926, http://www.chemspider.com/Chemical-Structure.478926.html (accessed 05:39, Jun 6, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.14 (Adapted Stein & Brown method) Melting Pt (deg C): 191.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-009 (Modified Grain method) Subcooled liquid VP: 2.19E-007 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): 0.1685 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-011 atm-m3/mole Group Method: 1.58E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.057E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -8.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2364 Biowin2 (Non-Linear Model) : 0.0809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9784 (months ) Biowin4 (Primary Survey Model) : 3.2855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0099 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1305 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): 2.92E-005 Pa (2.19E-007 mm Hg) Log Koa (Koawin est ): 13.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 7.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8455 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.450 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.059E+004 Log Koc: 4.486 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 = 3.085 (BCF = 1215) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.58E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.896E+004 hours (2873 days) Half-Life from Model Lake : 7.525E+005 hours (3.135E+004 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0932 8.9 1000 Water 8.04 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 2.58e+003 hr
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