Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,2R,3R,6S,7S,7aR)-3-(Acetoxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrayl tetraacetate
O=C(OC[C@H]1N2[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)C2)C
InChI=1S/C18H25NO10/c1-8(20)25-7-13-16(27-10(3)22)18(29-12(5)24)15-17(28-11(4)23)14(6-19(13)15)26-9(2)21/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1
RFWOWHQEXKRYHZ-SISKNIMQSA-N
CSID:9467907, http://www.chemspider.com/Chemical-Structure.9467907.html (accessed 23:39, Jul 5, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.49 (Adapted Stein & Brown method) Melting Pt (deg C): 153.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-006 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): 5940 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1626e+005 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 : 2.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -16.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2154 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7274 (weeks-months) Biowin4 (Primary Survey Model) : 4.1052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2560 Biowin6 (MITI Non-Linear Model): 0.8711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3653 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 16.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5582 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.52E+004 Log Koc: 4.814 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.651E-001 L/mol-sec Kb Half-Life at pH 8: 48.585 days Kb Half-Life at pH 7: 1.330 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 2.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.327E+014 hours (2.22E+013 days) Half-Life from Model Lake : 5.811E+015 hours (2.421E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.1e-011 4.62 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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