Try beta.chemspider
4,5-Bis(4-chloro-3,5-dimethylphenoxy)phthalonitrile
Cc1cc(cc(c1Cl)C)Oc2cc(c(cc2Oc3cc(c(c(c3)C)Cl)C)C#N)C#N
InChI=1S/C24H18Cl2N2O2/c1-13-5-19(6-14(2)23(13)25)29-21-9-17(11-27)18(12-28)10-22(21)30-20-7-15(3)24(26)16(4)8-20/h5-10H,1-4H3
SMXQLAHBWOUGCB-UHFFFAOYSA-N
CSID:1555228, http://www.chemspider.com/Chemical-Structure.1555228.html (accessed 17:57, May 21, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.27 (Adapted Stein & Brown method) Melting Pt (deg C): 238.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-012 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.001026 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3179e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-010 atm-m3/mole Group Method: 9.74E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.754E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2710 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2391 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6358 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1724 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6721 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 15.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8483 E-12 cm3/molecule-sec Half-Life = 0.903 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.512E+006 Log Koc: 6.179 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 = 4.689 (BCF = 4.886e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 9.74E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.257E+006 hours (5.238E+004 days) Half-Life from Model Lake : 1.371E+007 hours (5.714E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0369 21.7 1000 Water 0.751 4.32e+003 1000 Soil 47 8.64e+003 1000 Sediment 52.2 3.89e+004 0 Persistence Time: 1.22e+004 hr
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