Try beta.chemspider
- 3 of 4 defined stereocentres
(5R,6R)-6-Isopropyl-4-[(2S)-2-(3-methoxy-3-pentanyl)-1-pyrrolidinyl]-5-[2-(trimethylsilyl)ethoxy]tetrahydro-2H-pyran-2-one
O=C2O[C@@H]([C@H](OCC[Si](C)(C)C)C(N1CCC[C@H]1C(OC)(CC)CC)C2)C(C)C
InChI=1S/C23H45NO4Si/c1-9-23(10-2,26-5)19-12-11-13-24(19)18-16-20(25)28-21(17(3)4)22(18)27-14-15-29(6,7)8/h17-19,21-22H,9-16H2,1-8H3/t18?,19-,21+,22+/m0/s1
KYKKYWQTSVJMQP-SPPJFZGQSA-N
CSID:8963939, http://www.chemspider.com/Chemical-Structure.8963939.html (accessed 01:48, Jul 4, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.49 (Adapted Stein & Brown method) Melting Pt (deg C): 177.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-009 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 2.687 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21042 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 : 2.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -7.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3658 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9099 (months ) Biowin4 (Primary Survey Model) : 2.9987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0481 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9364 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): 3.8E-005 Pa (2.85E-007 mm Hg) Log Koa (Koawin est ): 12.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0789 Octanol/air (Koa) model: 0.787 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.74 Mackay model : 0.863 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.0828 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4309 Log Koc: 3.634 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 = 2.809 (BCF = 644.6) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.371E+006 hours (1.821E+005 days) Half-Life from Model Lake : 4.769E+007 hours (1.987E+006 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00486 1.31 1000 Water 8.13 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 9.22 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight