Try beta.chemspider
- 6 of 7 defined stereocentres
(1aR,2S,5aR,6aR,9aR,9bS)-9-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one
C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)C4CN5CCC6(CC5)OCCO6)C
InChI=1S/C22H33NO5/c1-14-4-3-5-20(2)12-16-17(18-22(14,20)28-18)15(19(24)27-16)13-23-8-6-21(7-9-23)25-10-11-26-21/h14-18H,3-13H2,1-2H3/t14-,15?,16+,17+,18-,20+,22-/m0/s1
NMLZPXZDTHBJLT-DKTPISKBSA-N
CSID:17463385, http://www.chemspider.com/Chemical-Structure.17463385.html (accessed 02:55, May 13, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.44 (Adapted Stein & Brown method) Melting Pt (deg C): 202.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 110 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.416E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -11.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0638 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5570 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7343 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3233 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9774 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 14.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 59.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.3194 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 203.4 Log Koc: 2.308 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 = 1.559 (BCF = 36.21) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 8.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.35E+010 hours (5.626E+008 days) Half-Life from Model Lake : 1.473E+011 hours (6.137E+009 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 2.36e-006 1.88 1000 Water 7.33 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 0.173 3.89e+004 0 Persistence Time: 6.27e+003 hr
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