- Double-bond stereo
- 4 of 4 defined stereocentres
2,5:3,4-Dianhydro-1,6-dideoxy-2-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2,4-dimethyl-1,3,5-heptatrien-1-yl]-4-methyl-D-altritol
O=C/1O/C(=C(\C(\OC)=C\1C)C)/C(=C/C(=C/C(=C/[C@@]3(O[C@@H]([C@]2(O[C@H]23)C)C)C)C)C)C
InChI=1S/C24H32O5/c1-13(10-14(2)12-23(7)22-24(8,29-22)18(6)28-23)11-15(3)19-16(4)20(26-9)17(5)21(25)27-19/h10-12,18,22H,1-9H3/b13-10+,14-12+,15-11+/t18-,22+,23+,24-/m1/s1
UHXNFXURTCVQIN-YKJJQUFLSA-N
CSID:9547897, http://www.chemspider.com/Chemical-Structure.9547897.html (accessed 09:11, Mar 29, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.06 (Adapted Stein & Brown method) Melting Pt (deg C): 194.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 0.4622 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.243E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -6.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6789 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0040 (months ) Biowin4 (Primary Survey Model) : 3.1627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0511 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2901 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): 8.72E-006 Pa (6.54E-008 mm Hg) Log Koa (Koawin est ): 11.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 0.0631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 500.4476 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.388 Min Ozone Reaction: OVERALL Ozone Rate Constant = 103.089996 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.008 Min Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.2 Log Koc: 2.353 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 = 2.742 (BCF = 552.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.17E+005 hours (1.737E+004 days) Half-Life from Model Lake : 4.549E+006 hours (1.895E+005 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00454 0.176 1000 Water 11.9 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight