Try beta.chemspider
12-(4-Hydroxy-3,5-dimethoxyphenyl)-5,5-dimethyl-3,12-dihydro-1H-[1,3]dioxolo[4,5-i]furo[3,4-d][1,3]benzodioxocin-1-one
CC1(Oc2cc3c(cc2C(C4=C(O1)COC4=O)c5cc(c(c(c5)OC)O)OC)OCO3)C
InChI=1S/C23H22O9/c1-23(2)31-13-8-15-14(29-10-30-15)7-12(13)19(20-18(32-23)9-28-22(20)25)11-5-16(26-3)21(24)17(6-11)27-4/h5-8,19,24H,9-10H2,1-4H3
RATAWNZIHFKITP-UHFFFAOYSA-N
CSID:338510, http://www.chemspider.com/Chemical-Structure.338510.html (accessed 01:49, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.21 (Adapted Stein & Brown method) Melting Pt (deg C): 248.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-013 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 231.7 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9836 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.569E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -16.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5301 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8790 (months ) Biowin4 (Primary Survey Model) : 3.5437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7166 Biowin6 (MITI Non-Linear Model): 0.3608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0694 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): 3.63E-009 Pa (2.72E-011 mm Hg) Log Koa (Koawin est ): 17.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 827 Octanol/air (Koa) model: 1.11E+005 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 = 257.8854 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.863 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Reaction With Nitrate Radicals May Be Important! 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 : 3608 Log Koc: 3.557 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: 0.99 (estimated) Volatilization from Water: Henry LC: 5.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.339E+015 hours (9.748E+013 days) Half-Life from Model Lake : 2.552E+016 hours (1.063E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.06e-007 0.426 1000 Water 43.4 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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