Try beta.chemspider
4,5,17-Trimethoxy-2,15-dioxapentacyclo[22.2.2.1~3,7~.1~10,14~.0~16,21~]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene
COC1=CC=CC2=C1OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC)OC)OC5=CC=C(CC2)C=C5
InChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3
JNMUZWBJUZBJLP-UHFFFAOYSA-N
CSID:8633373, http://www.chemspider.com/Chemical-Structure.8633373.html (accessed 23:33, Apr 25, 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) = 9.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.32 (Adapted Stein & Brown method) Melting Pt (deg C): 256.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 4.923e-007 log Kow used: 9.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8258e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-011 atm-m3/mole Group Method: 4.35E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.960E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.56 (KowWin est) Log Kaw used: -8.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3960 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5427 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1379 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2403 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 18.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 6.43E+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 = 195.3774 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.342E+008 Log Koc: 8.728 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 = 1.303 (BCF = 20.09) log Kow used: 9.56 (estimated) Volatilization from Water: Henry LC: 4.35E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.957E+004 hours (1232 days) Half-Life from Model Lake : 3.228E+005 hours (1.345E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00542 1.31 1000 Water 0.74 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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