Try beta.chemspider
- 2 of 2 defined stereocentres
(3R)-3-(2-Furyl)-N-{2-[(4S)-4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}-4-methylpentanamide
CC(C)[C@@H](CC(=O)NCC[C@@]1(CCOC(C1)(C)C)C(C)C)c2ccco2
InChI=1S/C22H37NO3/c1-16(2)18(19-8-7-12-25-19)14-20(24)23-11-9-22(17(3)4)10-13-26-21(5,6)15-22/h7-8,12,16-18H,9-11,13-15H2,1-6H3,(H,23,24)/t18-,22+/m1/s1
NHZYBKGTVOGHHW-GCJKJVERSA-N
CSID:1409082, http://www.chemspider.com/Chemical-Structure.1409082.html (accessed 13:48, Jun 14, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.76 (Adapted Stein & Brown method) Melting Pt (deg C): 191.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-009 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.0437 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -8.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1241 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8338 (months ) Biowin4 (Primary Survey Model) : 3.1435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0174 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1164 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): 4.99E-005 Pa (3.74E-007 mm Hg) Log Koa (Koawin est ): 14.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0602 Octanol/air (Koa) model: 77.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.685 Mackay model : 0.828 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.3189 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.921 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.667E+004 Log Koc: 4.885 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 = 3.871 (BCF = 7427) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 6.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.644E+007 hours (6.85E+005 days) Half-Life from Model Lake : 1.794E+008 hours (7.473E+006 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000704 1.84 1000 Water 2.57 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 5.06e+003 hr
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