Try beta.chemspider
- 1 of 1 defined stereocentres
4-(Diethylamino)-2-butyn-1-yl (2R)-cyclohexyl(hydroxy)phenylacetate
CCN(CC)CC#CCOC(=O)[C@](c1ccccc1)(C2CCCCC2)O
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1
XIQVNETUBQGFHX-QFIPXVFZSA-N
CSID:4807883, http://www.chemspider.com/Chemical-Structure.4807883.html (accessed 14:36, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.87 (Adapted Stein & Brown method) Melting Pt (deg C): 185.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 8.09E-009 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): 23.51 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.381E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4904 Biowin2 (Non-Linear Model) : 0.4662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1044 (months ) Biowin4 (Primary Survey Model) : 3.1244 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.0848 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2759 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): 1.08E-006 Pa (8.09E-009 mm Hg) Log Koa (Koawin est ): 11.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78 Octanol/air (Koa) model: 0.0805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.5417 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.364E+004 Log Koc: 4.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.028E-002 L/mol-sec Kb Half-Life at pH 8: 2.135 years Kb Half-Life at pH 7: 21.355 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.351 (BCF = 224.2) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 6.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.628E+006 hours (6.783E+004 days) Half-Life from Model Lake : 1.776E+007 hours (7.4E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0406 1.79 1000 Water 12.6 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight