Try beta.chemspider
1,11-Dimethoxy-2,10-dimethyl-3,9-bis[(3-methyl-2-buten-1-yl)oxy]-5,7,12,14-tetrahydrodibenzo[c,h][1,6]dioxecine
O(c1c(c(OC\C=C(/C)C)cc3c1COCc2c(cc(OC\C=C(/C)C)c(c2OC)C)COC3)C)C
InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-16-24-14-28(36-12-10-20(3)4)22(6)30(32-8)26(24)18-34-17-25(23)29(31-7)21(27)5/h9-10,13-14H,11-12,15-18H2,1-8H3
WQGCUWCCMKFHOM-UHFFFAOYSA-N
CSID:9014301, http://www.chemspider.com/Chemical-Structure.9014301.html (accessed 05:36, 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) = 8.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.51 (Adapted Stein & Brown method) Melting Pt (deg C): 243.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-012 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 5.389e-006 log Kow used: 8.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00061535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-012 atm-m3/mole Group Method: 1.17E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.838E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.24 (KowWin est) Log Kaw used: -9.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4534 Biowin2 (Non-Linear Model) : 0.3197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7021 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0087 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5026 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): 7.29E-008 Pa (5.47E-010 mm Hg) Log Koa (Koawin est ): 18.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.1 Octanol/air (Koa) model: 2.53E+005 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 = 410.4596 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.762 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 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 : 9.687E+005 Log Koc: 5.986 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 = 3.114 (BCF = 1302) log Kow used: 8.24 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.115E+008 hours (4.647E+006 days) Half-Life from Model Lake : 1.217E+009 hours (5.069E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000915 0.212 1000 Water 0.75 4.32e+003 1000 Soil 39.8 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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