Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3,7-Dimethyloctyl 4-morpholinylacetate
C[C@@H](CCCC(C)C)CCOC(=O)CN1CCOCC1
InChI=1S/C16H31NO3/c1-14(2)5-4-6-15(3)7-10-20-16(18)13-17-8-11-19-12-9-17/h14-15H,4-13H2,1-3H3/t15-/m0/s1
QXBBMYXFNAUUHP-HNNXBMFYSA-N
CSID:1460570, http://www.chemspider.com/Chemical-Structure.1460570.html (accessed 15:23, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.74 (Adapted Stein & Brown method) Melting Pt (deg C): 101.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000272 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): 166.8 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 897.58 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 : 1.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.103E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -5.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2332 Biowin2 (Non-Linear Model) : 0.0680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4451 (weeks-months) Biowin4 (Primary Survey Model) : 3.3672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3987 Biowin6 (MITI Non-Linear Model): 0.3030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2187 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): 0.0363 Pa (0.000272 mm Hg) Log Koa (Koawin est ): 8.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-005 Octanol/air (Koa) model: 0.000117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00298 Mackay model : 0.00657 Octanol/air (Koa) model: 0.00925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.8251 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 587.5 Log Koc: 2.769 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.872E-001 L/mol-sec Kb Half-Life at pH 8: 16.466 days Kb Half-Life at pH 7: 164.658 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.968 (BCF = 92.96) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6509 hours (271.2 days) Half-Life from Model Lake : 7.115E+004 hours (2965 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0687 1.64 1000 Water 17.8 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.2 8.1e+003 0 Persistence Time: 1.08e+003 hr
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