Try beta.chemspider
1,7,8-Trihydroxyoctahydro-6-indolizinyl decanoate
CCCCCCCCCC(=O)OC1CN2CCC(C2C(C1O)O)O
InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-15(21)24-14-12-19-11-10-13(20)16(19)18(23)17(14)22/h13-14,16-18,20,22-23H,2-12H2,1H3
PIFYDHKJWHERGA-UHFFFAOYSA-N
CSID:432973, http://www.chemspider.com/Chemical-Structure.432973.html (accessed 11:01, Jun 16, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.10 (Adapted Stein & Brown method) Melting Pt (deg C): 193.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-012 (Modified Grain method) Subcooled liquid VP: 2.31E-010 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): 1141 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.569E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -11.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1376 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1038 (weeks ) Biowin4 (Primary Survey Model) : 3.9506 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9498 Biowin6 (MITI Non-Linear Model): 0.6785 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0208 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): 3.08E-008 Pa (2.31E-010 mm Hg) Log Koa (Koawin est ): 13.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97.4 Octanol/air (Koa) model: 22.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.2816 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.523 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 : 109.6 Log Koc: 2.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.613E-004 L/mol-sec Kb Half-Life at pH 8: 33.212 years Kb Half-Life at pH 7: 332.118 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.907 (BCF = 8.071) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 3.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.298E+010 hours (1.374E+009 days) Half-Life from Model Lake : 3.598E+011 hours (1.499E+010 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00305 3.05 1000 Water 21.9 360 1000 Soil 78 720 1000 Sediment 0.0857 3.24e+003 0 Persistence Time: 715 hr
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