Try beta.chemspider
- 2 of 3 defined stereocentres
(2R,3R)-2-Methyl-6-(13-oxotetradecyl)-3-piperidinyl 2-methyl-2-propanyl carbonate
O=C(OC(C)(C)C)O[C@H]1[C@H](NC(CCCCCCCCCCCCC(=O)C)CC1)C
InChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(21(2)26-22)29-24(28)30-25(3,4)5/h21-23,26H,6-19H2,1-5H3/t21-,22?,23-/m1/s1
HGUBSUVMPCCXIF-OJVMETQDSA-N
CSID:9844545, http://www.chemspider.com/Chemical-Structure.9844545.html (accessed 08:05, May 11, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.45 (Adapted Stein & Brown method) Melting Pt (deg C): 184.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 9.05E-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): 0.02067 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0366 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 : 9.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.311E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -6.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5216 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0484 (months ) Biowin4 (Primary Survey Model) : 3.1012 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3363 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0796 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): 1.21E-005 Pa (9.05E-008 mm Hg) Log Koa (Koawin est ): 13.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.249 Octanol/air (Koa) model: 7.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2532 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.897E+005 Log Koc: 5.462 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 = 3.244 (BCF = 1755) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 9.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.335E+005 hours (5562 days) Half-Life from Model Lake : 1.456E+006 hours (6.068E+004 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.0161 1.83 1000 Water 1.52 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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