Try beta.chemspider
- 5 of 5 defined stereocentres
(3R,3aS,5R,5aS,8aR)-5-Heptyl-5-methoxy-6-oxotetrahydro-2H,5H-difuro[3,2-b:3',4'-c]furan-3-yl acetate
O=C1OC[C@@]32OC[C@@H](OC(=O)C)[C@@H]3O[C@@](OC)([C@@H]12)CCCCCCC
InChI=1S/C18H28O7/c1-4-5-6-7-8-9-18(21-3)14-16(20)22-11-17(14)15(25-18)13(10-23-17)24-12(2)19/h13-15H,4-11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1
DTYXGNYEYIHFDZ-CFVWQIKISA-N
CSID:8648863, http://www.chemspider.com/Chemical-Structure.8648863.html (accessed 20:29, May 1, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.90 (Adapted Stein & Brown method) Melting Pt (deg C): 167.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 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): 265.3 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.187E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -10.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3753 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5400 (weeks-months) Biowin4 (Primary Survey Model) : 3.7244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8534 Biowin6 (MITI Non-Linear Model): 0.5806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7826 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 12.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 0.354 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5836 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (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 = 0.499 (BCF = 3.153) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 6.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.794E+009 hours (7.477E+007 days) Half-Life from Model Lake : 1.958E+010 hours (8.156E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.38e-005 5.51 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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