{[18-(2-Methylphenyl)-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl]oxy}acetic acid
Cc1ccccc1C2(COc4ccccc4OCCOCCOc3ccccc3OC2)OCC(O)=O
InChI=1S/C28H30O8/c1-21-8-2-3-9-22(21)28(36-18-27(29)30)19-34-25-12-6-4-10-23(25)32-16-14-31-15-17-33-24-11-5-7-13-26(24)35-20-28/h2-13H,14-20H2,1H3,(H,29,30)
CIPOXJFDHNESKL-UHFFFAOYSA-N
CSID:8895331, http://www.chemspider.com/Chemical-Structure.8895331.html (accessed 04:12, Apr 20, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.83 (Adapted Stein & Brown method) Melting Pt (deg C): 274.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-011 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): 0.01434 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.168E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -15.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2885 Biowin2 (Non-Linear Model) : 0.0845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9341 (months ) Biowin4 (Primary Survey Model) : 3.5868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5814 Biowin6 (MITI Non-Linear Model): 0.1760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3248 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (Koawin est ): 20.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: 9.62E+007 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 = 116.1510 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 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 : 2.516E+004 Log Koc: 4.401 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: 4.71 (estimated) Volatilization from Water: Henry LC: 3.2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.069E+014 hours (1.695E+013 days) Half-Life from Model Lake : 4.439E+015 hours (1.849E+014 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 2.3e-006 2.21 1000 Water 7.14 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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