- 2 of 2 defined stereocentres
(6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
COc1cc2c(c3c1c4c(c(=O)o3)C(=O)CC4)[C@@H]5C=CO[C@@H]5O2
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
OQIQSTLJSLGHID-WNWIJWBNSA-N
CSID:162470, http://www.chemspider.com/Chemical-Structure.162470.html (accessed 11:34, Sep 30, 2023)
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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.03 (Adapted Stein & Brown method) Melting Pt (deg C): 200.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-007 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): 918.3 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.786E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7510 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4270 (weeks-months) Biowin4 (Primary Survey Model) : 3.6799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6997 Biowin6 (MITI Non-Linear Model): 0.5327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1108 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 12.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 0.728 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.2369 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.352 Min Ozone Reaction: OVERALL Ozone Rate Constant = 19.337500 E-17 cm3/molecule-sec Half-Life = 0.059 Days (at 7E11 mol/cm3) Half-Life = 1.422 Hrs Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.11 Log Koc: 1.464 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 = 0.250 (BCF = 1.78) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.39E+009 hours (3.079E+008 days) Half-Life from Model Lake : 8.062E+010 hours (3.359E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.82e-005 0.517 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight