Try beta.chemspider
- 2 of 2 defined stereocentres
(1R)-N-{2-[(4R)-2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine
C[C@H](c1cccs1)NCC[C@@]2(CCOC(C2)(C)C)CCC(C)C
InChI=1S/C20H35NOS/c1-16(2)8-9-20(11-13-22-19(4,5)15-20)10-12-21-17(3)18-7-6-14-23-18/h6-7,14,16-17,21H,8-13,15H2,1-5H3/t17-,20-/m1/s1
NUYURMBOCIDFQI-YLJYHZDGSA-N
CSID:1541420, http://www.chemspider.com/Chemical-Structure.1541420.html (accessed 20:15, May 15, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.87 (Adapted Stein & Brown method) Melting Pt (deg C): 147.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-005 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): 0.2139 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0254 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0447 (months ) Biowin4 (Primary Survey Model) : 3.0874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1010 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9853 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 12.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.982 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.4644 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.307E+004 Log Koc: 4.864 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 = 4.299 (BCF = 1.992e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.692E+004 hours (2372 days) Half-Life from Model Lake : 6.211E+005 hours (2.588E+004 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.014 1.87 1000 Water 1.86 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 61.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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