- Double-bond stereo
6,14-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid
C/C/1=C/CC/C(=C\CC/C(=C\C2C(CC1)C(=C)C(=O)O2)/C)/C(=O)O
InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6-,14-12-,16-9-
SORYERHBQFTRIK-BMXVJWJTSA-N
CSID:4510028, http://www.chemspider.com/Chemical-Structure.4510028.html (accessed 08:42, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.50 (Adapted Stein & Brown method) Melting Pt (deg C): 197.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-010 (Modified Grain method) Subcooled liquid VP: 5.36E-008 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): 0.7955 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.427E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -6.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8371 Biowin2 (Non-Linear Model) : 0.9543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9738 (weeks ) Biowin4 (Primary Survey Model) : 3.9855 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4290 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0268 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): 7.15E-006 Pa (5.36E-008 mm Hg) Log Koa (Koawin est ): 11.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.42 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.4760 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 94.531250 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.457 Min Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4113 Log Koc: 3.614 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 = 0.750 (BCF = 5.623) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 6.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.613E+005 hours (6719 days) Half-Life from Model Lake : 1.759E+006 hours (7.33E+004 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0177 0.23 1000 Water 16.5 360 1000 Soil 57.1 720 1000 Sediment 26.4 3.24e+003 0 Persistence Time: 614 hr
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