Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
2,5:3,4-Dianhydro-1,6-dideoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol
Cc1c(c(c(=O)oc1[C@]2([C@@H](O2)/C(=C/C(=C/[C@]3([C@H]4[C@](O4)([C@H](O3)C)C)C)/C)/C)C)C)OC
InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23-,24-/m1/s1
JSVLNARHSWZARV-FOOXNAEUSA-N
CSID:4941929, http://www.chemspider.com/Chemical-Structure.4941929.html (accessed 07:37, Apr 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.87 (Adapted Stein & Brown method) Melting Pt (deg C): 208.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-010 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 5.709 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 261.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.742E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -9.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2178 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7479 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0789 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7686 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): 5.87E-006 Pa (4.4E-008 mm Hg) Log Koa (Koawin est ): 12.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.511 Octanol/air (Koa) model: 0.457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 451.4110 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.060 Min Ozone Reaction: OVERALL Ozone Rate Constant = 538.346252 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 3.065 Min Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.14 Log Koc: 1.325 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 = 1.668 (BCF = 46.61) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.563E+007 hours (3.151E+006 days) Half-Life from Model Lake : 8.25E+008 hours (3.438E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.000368 0.0469 1000 Water 8.21 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.284 3.89e+004 0 Persistence Time: 4.48e+003 hr
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