Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2S)-2-[(Dimethylamino)methyl]cyclohexyl benzoate
CN(C)C[C@@H]1CCCC[C@@H]1OC(=O)c2ccccc2
InChI=1S/C16H23NO2/c1-17(2)12-14-10-6-7-11-15(14)19-16(18)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15-/m0/s1
OYIQBJVQPZHJHK-GJZGRUSLSA-N
CSID:2340196, http://www.chemspider.com/Chemical-Structure.2340196.html (accessed 04:04, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.69 (Adapted Stein & Brown method) Melting Pt (deg C): 93.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-005 (Modified Grain method) Subcooled liquid VP: 0.000208 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): 138.1 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 356.58 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 : 4.15E-008 atm-m3/mole Group Method: 1.14E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.123E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -5.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7201 Biowin2 (Non-Linear Model) : 0.9504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5290 (weeks-months) Biowin4 (Primary Survey Model) : 3.4165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3886 Biowin6 (MITI Non-Linear Model): 0.1602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8602 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): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 9.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 0.000759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.0572 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9494 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6531 Log Koc: 3.815 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.166 (BCF = 146.4) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.303E+004 hours (3460 days) Half-Life from Model Lake : 9.059E+005 hours (3.775E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.0484 2.7 1000 Water 14 900 1000 Soil 84.3 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.42e+003 hr
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