Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R,2R)-2-[(4-Methyl-1-piperidinyl)carbonyl]cyclohexanecarboxylate
O=C(N1CCC(C)CC1)[C@H]2[C@H](C([O-])=O)CCCC2
InChI=1S/C14H23NO3/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/p-1/t11-,12-/m1/s1
RRRVWTBLNFKZEE-VXGBXAGGSA-M
CSID:5326015, http://www.chemspider.com/Chemical-Structure.5326015.html (accessed 11:26, Jun 10, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.26 (Adapted Stein & Brown method) Melting Pt (deg C): 147.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-007 (Modified Grain method) Subcooled liquid VP: 9.69E-006 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): 102.8 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.800E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -10.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9098 Biowin2 (Non-Linear Model) : 0.9397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9497 (weeks ) Biowin4 (Primary Survey Model) : 4.0732 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4618 Biowin6 (MITI Non-Linear Model): 0.2237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4663 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): 0.00129 Pa (9.69E-006 mm Hg) Log Koa (Koawin est ): 13.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 3.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0774 Mackay model : 0.157 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7692 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.6 Log Koc: 2.381 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: 2.74 (estimated) Volatilization from Water: Henry LC: 9.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.338E+008 hours (3.891E+007 days) Half-Life from Model Lake : 1.019E+010 hours (4.244E+008 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 1.96e-005 5.26 1000 Water 17.6 360 1000 Soil 82.2 720 1000 Sediment 0.184 3.24e+003 0 Persistence Time: 765 hr
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