Try beta.chemspider
- 7 of 7 defined stereocentres
(4S,6S,6aS,8S,9R,9aR,9bS)-8-Hydroxy-4,6-bis(methoxymethoxy)-3,6,9-trimethyl-5,6,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(4H)-one
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H]3C(=C(C(=O)O3)C)[C@H](C[C@]2(C)OCOC)OCOC)O
InChI=1S/C19H30O7/c1-10-13(20)6-12-15(10)17-16(11(2)18(21)26-17)14(24-8-22-4)7-19(12,3)25-9-23-5/h10,12-15,17,20H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17-,19-/m0/s1
SOLHXUZASOYDGQ-AVZJUPELSA-N
CSID:17349071, http://www.chemspider.com/Chemical-Structure.17349071.html (accessed 04:28, Apr 26, 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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.77 (Adapted Stein & Brown method) Melting Pt (deg C): 188.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-011 (Modified Grain method) Subcooled liquid VP: 1.55E-009 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): 2.877e+004 log Kow used: -0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6059.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.032E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6693 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months) Biowin4 (Primary Survey Model) : 3.4793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4034 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5717 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): 2.07E-007 Pa (1.55E-009 mm Hg) Log Koa (Koawin est ): 13.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.5 Octanol/air (Koa) model: 2.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1777 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.33 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+012 hours (4.649E+010 days) Half-Life from Model Lake : 1.217E+013 hours (5.071E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.02e-005 0.479 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 977 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight