Try beta.chemspider
- 5 of 5 defined stereocentres
(3R,4S,5R,13aR,13bR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)O)(C)O
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15-,16-/m0/s1
QVCMHGGNRFRMAD-RKWGGURWSA-N
CSID:202073, http://www.chemspider.com/Chemical-Structure.202073.html (accessed 00:39, May 10, 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) = -1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.87 (Adapted Stein & Brown method) Melting Pt (deg C): 213.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-013 (Modified Grain method) MP (exp database): 197 dec deg C Subcooled liquid VP: 4.87E-011 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): 9.019e+005 log Kow used: -1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.574E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.18 (KowWin est) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3679 Biowin2 (Non-Linear Model) : 0.7065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0815 (months ) Biowin4 (Primary Survey Model) : 3.2414 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6057 Biowin6 (MITI Non-Linear Model): 0.2023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2375 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): 6.49E-009 Pa (4.87E-011 mm Hg) Log Koa (Koawin est ): 9.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 462 Octanol/air (Koa) model: 0.000294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.5571 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.18 (estimated) Volatilization from Water: Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.823E+008 hours (3.259E+007 days) Half-Life from Model Lake : 8.534E+009 hours (3.556E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0282 0.489 1000 Water 55.2 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 753 hr
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