Try beta.chemspider
You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
1-(Diethylamino)-2-propanyl 1-hydroxy-1,1'-bi(cyclohexyl)-2-carboxylate
CCN(CC)CC(C)OC(=O)C1CCCCC1(C2CCCCC2)O
InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3
XPYLKZZOBVLVHB-UHFFFAOYSA-N
Date of deprecation: 16:00, Nov 27, 2015 Reason for deprecation: Deprecate record: 3 undefined stereocentres
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.00 (Adapted Stein & Brown method) Melting Pt (deg C): 145.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) BP (exp database): 149 @ 0.1 mm Hg deg C Subcooled liquid VP: 1.85E-007 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): 4.546 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160.73 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 : 4.33E-011 atm-m3/mole Group Method: 2.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -8.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3709 Biowin2 (Non-Linear Model) : 0.1572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1222 (months ) Biowin4 (Primary Survey Model) : 3.1454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3298 Biowin6 (MITI Non-Linear Model): 0.1040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7290 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): 2.47E-005 Pa (1.85E-007 mm Hg) Log Koa (Koawin est ): 13.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1501 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3478 Log Koc: 3.541 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.602E-003 L/mol-sec Kb Half-Life at pH 8: 2.553 years Kb Half-Life at pH 7: 25.532 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.092 (BCF = 1236) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.118E+008 hours (1.716E+007 days) Half-Life from Model Lake : 4.492E+009 hours (1.872E+008 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 6.49e-005 2 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight