Try beta.chemspider
- 6 of 7 defined stereocentres
(1S,2R,6S,7R,8R,11S)-5,7,11-Trihydroxy-7-(methoxymethyl)-2-methyl-10H-spiro[9-oxatricyclo[6.3.1.0~1,5~]dodecane-6,3'-oxetane]-2',10-dione
C[C@@H]1CCC2([C@@]13C[C@H]([C@@]([C@]24COC4=O)(COC)O)OC(=O)[C@H]3O)O
InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3/t8-,9-,10-,13+,14-,15-,16?/m1/s1
LXPKORXZVZPYLY-LRSSIGDQSA-N
CSID:4474571, http://www.chemspider.com/Chemical-Structure.4474571.html (accessed 00:18, Jul 7, 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) = -2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.65 (Adapted Stein & Brown method) Melting Pt (deg C): 223.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-014 (Modified Grain method) Subcooled liquid VP: 3.45E-012 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): 5.22e+005 log Kow used: -2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.20 (KowWin est) Log Kaw used: -10.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0086 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0259 (months ) Biowin4 (Primary Survey Model) : 3.3177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9807 Biowin6 (MITI Non-Linear Model): 0.7415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7765 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): 4.6E-010 Pa (3.45E-012 mm Hg) Log Koa (Koawin est ): 8.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E+003 Octanol/air (Koa) model: 5.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0046 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6685 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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: -2.20 (estimated) Volatilization from Water: Henry LC: 6.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654E+009 hours (6.891E+007 days) Half-Life from Model Lake : 1.804E+010 hours (7.518E+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 0.229 5.39 1000 Water 53.9 1.44e+003 1000 Soil 45.7 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 815 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight