Try beta.chemspider
- 4 of 6 defined stereocentres
(1R,2S,4S,5S)-6-Acetamido-1,2,3,4,5-cyclohexanepentayl pentaacetate
O=C(OC1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(NC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)C
InChI=1S/C18H25NO11/c1-7(20)19-13-14(26-8(2)21)16(28-10(4)23)18(30-12(6)25)17(29-11(5)24)15(13)27-9(3)22/h13-18H,1-6H3,(H,19,20)/t13?,14-,15+,16-,17-,18?/m0/s1
HUIJQCXRTYJHCQ-BXIRMQGWSA-N
CSID:9936517, http://www.chemspider.com/Chemical-Structure.9936517.html (accessed 15:19, May 21, 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) = -0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.89 (Adapted Stein & Brown method) Melting Pt (deg C): 207.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 1.54E-008 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): 5125 log Kow used: -0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6072e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.983E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.49 (KowWin est) Log Kaw used: -18.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6232 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8927 (weeks ) Biowin4 (Primary Survey Model) : 4.5756 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3512 Biowin6 (MITI Non-Linear Model): 0.9261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8867 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): 2.05E-006 Pa (1.54E-008 mm Hg) Log Koa (Koawin est ): 18.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46 Octanol/air (Koa) model: 5.7E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3266 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5303 Log Koc: 3.725 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.507E-001 L/mol-sec Kb Half-Life at pH 8: 53.237 days Kb Half-Life at pH 7: 1.458 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.49 (estimated) Volatilization from Water: Henry LC: 3.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.566E+017 hours (1.486E+016 days) Half-Life from Model Lake : 3.89E+018 hours (1.621E+017 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 6.41e-012 6.21 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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