Try beta.chemspider
- 2 of 3 defined stereocentres
(2R,6R)-2,6-Dimethyl-4-{2-methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyl}morpholine
C[C@@H]1CN(C[C@H](O1)C)CC(C)Cc2ccc(cc2)C(C)(C)C
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1
RYAUSSKQMZRMAI-YJEKIOLLSA-N
CSID:19973244, http://www.chemspider.com/Chemical-Structure.19973244.html (accessed 01:54, Apr 27, 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) = 5.50 Log Kow (Exper. database match) = 4.93 Exper. Ref: Chamberlain,K et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.46 (Adapted Stein & Brown method) Melting Pt (deg C): 121.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): > 300 @ 760 mm Hg deg C VP (exp database): 2.63E-05 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.354 log Kow used: 4.93 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol (Exper. database match) = 4.3 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2562 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: MERCK INDEX (1996) Wat Sol (Exper. database match) = 4.30 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-007 atm-m3/mole Group Method: 1.65E-008 atm-m3/mole Exper Database: 2.44E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.045E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (exp database) Log Kaw used: -4.001 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0788 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9781 (months ) Biowin4 (Primary Survey Model) : 2.8902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1638 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1122 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): 0.00351 Pa (2.63E-005 mm Hg) Log Koa (Koawin est ): 8.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000856 Octanol/air (Koa) model: 0.000209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.03 Mackay model : 0.0641 Octanol/air (Koa) model: 0.0165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0637 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.687E+004 Log Koc: 4.429 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 = 3.096 (BCF = 1248) log Kow used: 4.93 (expkow database) Volatilization from Water: Henry LC: 2.44E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 419.8 hours (17.49 days) Half-Life from Model Lake : 4726 hours (196.9 days) Removal In Wastewater Treatment: Total removal: 75.37 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.68 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0419 1.86 1000 Water 9.38 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 24.6 1.3e+004 0 Persistence Time: 2.1e+003 hr
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