Try beta.chemspider
19,21-Dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene
COc1cc2c(c(c1)COCCOCCOCCOCCOC2)OC
InChI=1S/C18H28O7/c1-19-17-11-15-13-24-9-7-22-5-3-21-4-6-23-8-10-25-14-16(12-17)18(15)20-2/h11-12H,3-10,13-14H2,1-2H3
XVTPRRBMIGGDSJ-UHFFFAOYSA-N
CSID:5044774, http://www.chemspider.com/Chemical-Structure.5044774.html (accessed 23:57, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.62 (Adapted Stein & Brown method) Melting Pt (deg C): 168.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-008 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 1215 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1329e+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 : 5.21E-015 atm-m3/mole Group Method: 5.23E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.015E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -12.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2519 (weeks-months) Biowin4 (Primary Survey Model) : 3.4391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1133 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4189 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): 0.000106 Pa (7.93E-007 mm Hg) Log Koa (Koawin est ): 13.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0284 Octanol/air (Koa) model: 6.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.506 Mackay model : 0.694 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.9688 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.78 (estimated) Volatilization from Water: Henry LC: 5.23E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.113E+014 hours (8.806E+012 days) Half-Life from Model Lake : 2.306E+015 hours (9.607E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.61e-010 1.4 1000 Water 42.7 900 1000 Soil 57.2 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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