Try beta.chemspider
- 4 of 4 defined stereocentres
(4R,6R,10R,12R)-4,10-Dihydroxy-6,12-dipentyl-1,7-dioxacyclododecane-2,8-dione
CCCCC[C@@H]1C[C@H](CC(=O)O[C@@H](C[C@H](CC(=O)O1)O)CCCCC)O
InChI=1S/C20H36O6/c1-3-5-7-9-17-11-15(21)13-20(24)26-18(10-8-6-4-2)12-16(22)14-19(23)25-17/h15-18,21-22H,3-14H2,1-2H3/t15-,16-,17-,18-/m1/s1
PENUWXDRGVMHGY-BRSBDYLESA-N
CSID:9660403, http://www.chemspider.com/Chemical-Structure.9660403.html (accessed 04:58, Jun 18, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.10 (Adapted Stein & Brown method) Melting Pt (deg C): 222.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.8707 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.836 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-011 atm-m3/mole Group Method: 8.48E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.185E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -9.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4529 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5730 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5653 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1385 Biowin6 (MITI Non-Linear Model): 0.9293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5364 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 13.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 7.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8661 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.861 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 : 38.11 Log Koc: 1.581 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 = 1.650 (BCF = 44.66) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.532E+007 hours (2.722E+006 days) Half-Life from Model Lake : 7.126E+008 hours (2.969E+007 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.633 5.72 1000 Water 23.7 208 1000 Soil 71.6 416 1000 Sediment 4.09 1.87e+003 0 Persistence Time: 326 hr
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