Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,4R,5S,8R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
O=C(O)[C@@]2(O)[C@@H](O)C(=O)O[C@]21C(=O)O[C@@H](C1)CCCCCCCCCC
InChI=1S/C18H28O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h12-13,19,24H,2-11H2,1H3,(H,21,22)/t12-,13+,17-,18+/m1/s1
QUSVCUTZGWKBQJ-OBQMCUGOSA-N
CSID:8174928, http://www.chemspider.com/Chemical-Structure.8174928.html (accessed 04:14, May 8, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.02 (Adapted Stein & Brown method) Melting Pt (deg C): 250.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-016 (Modified Grain method) Subcooled liquid VP: 1.38E-013 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): 62.55 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4549.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.776E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -6.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8906 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0553 (weeks ) Biowin4 (Primary Survey Model) : 4.2456 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2590 Biowin6 (MITI Non-Linear Model): 0.9697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6264 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.84E-011 Pa (1.38E-013 mm Hg) Log Koa (Koawin est ): 9.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+005 Octanol/air (Koa) model: 0.000843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0632 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4494 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.717 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: 2.64 (estimated) Volatilization from Water: Henry LC: 3.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.633E+005 hours (1.514E+004 days) Half-Life from Model Lake : 3.963E+006 hours (1.651E+005 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.608 11.4 1000 Water 22.9 360 1000 Soil 76.2 720 1000 Sediment 0.201 3.24e+003 0 Persistence Time: 545 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight