Try beta.chemspider
6,7,9,10,17,18-Hexahydrodibenzo[b,h][1,4,7,10,13]pentaoxacyclopentadecine-3,13-diol
c1cc2c(cc1O)OCCOCCOc3cc(ccc3OCCO2)O
InChI=1S/C18H20O7/c19-13-1-3-15-17(11-13)24-7-5-21-6-8-25-18-12-14(20)2-4-16(18)23-10-9-22-15/h1-4,11-12,19-20H,5-10H2
PQWZCUGEQSXGGQ-UHFFFAOYSA-N
CSID:2348465, http://www.chemspider.com/Chemical-Structure.2348465.html (accessed 15:00, May 11, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.46 (Adapted Stein & Brown method) Melting Pt (deg C): 211.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-012 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 10.81 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1743.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-019 atm-m3/mole Group Method: 1.81E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.053E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -16.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9936 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3010 (weeks-months) Biowin4 (Primary Survey Model) : 3.7233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7543 Biowin6 (MITI Non-Linear Model): 0.6834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1597 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): 9.19E-008 Pa (6.89E-010 mm Hg) Log Koa (Koawin est ): 19.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.7 Octanol/air (Koa) model: 5.27E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.3268 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.721E+004 Log Koc: 4.571 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 = 1.318 (BCF = 20.81) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.81E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.037E+012 hours (2.516E+011 days) Half-Life from Model Lake : 6.586E+013 hours (2.744E+012 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 2.62e-006 1.06 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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