Try beta.chemspider
7,7-Dimethoxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-3,10,11-triol
COC1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)OC
InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
SVSDBMDJWUPWHK-UHFFFAOYSA-N
CSID:9522631, http://www.chemspider.com/Chemical-Structure.9522631.html (accessed 13:56, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.01 (Adapted Stein & Brown method) Melting Pt (deg C): 204.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 9.634 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 365.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.956E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -18.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2514 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3024 (weeks-months) Biowin4 (Primary Survey Model) : 3.3432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2295 Biowin6 (MITI Non-Linear Model): 0.0502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4706 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 21.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 3.82E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.2891 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1941 Log Koc: 3.288 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 = 1.525 (BCF = 33.49) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.22E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.562E+016 hours (3.568E+015 days) Half-Life from Model Lake : 9.341E+017 hours (3.892E+016 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 6.23e-011 1.14 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 1.76e+003 hr
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