- Double-bond stereo
- 2 of 2 defined stereocentres
(3Z,6R,14R)-6,14-Dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11,12-tetrone
C[C@@H]1C/C=C\C(=O)O[C@@H](CC(=O)C(=O)CCC(=O)O1)C
InChI=1S/C14H18O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10-/m1/s1
KXRSFWZMXFAPOS-QBNQYXCASA-N
CSID:4947823, http://www.chemspider.com/Chemical-Structure.4947823.html (accessed 14:12, Apr 19, 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) = -1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.91 (Adapted Stein & Brown method) Melting Pt (deg C): 175.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-009 (Modified Grain method) Subcooled liquid VP: 8.81E-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): 6.499e+005 log Kow used: -1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3454.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.366E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.90 (KowWin est) Log Kaw used: -10.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9615 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8558 (weeks ) Biowin4 (Primary Survey Model) : 3.8984 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6768 Biowin6 (MITI Non-Linear Model): 0.5129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4724 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.17E-005 Pa (8.81E-008 mm Hg) Log Koa (Koawin est ): 8.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.255 Octanol/air (Koa) model: 5.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 0.00474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5393 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.070 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.90 (estimated) Volatilization from Water: Henry LC: 1.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.746E+008 hours (3.227E+007 days) Half-Life from Model Lake : 8.45E+009 hours (3.521E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000392 6.09 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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