- 5 of 5 defined stereocentres
2-Ethyl 7-(2-methyl-2-propanyl) (1R,2R,3R,4S,6S)-1-(hydroxymethyl)-6-methoxy-3-nitro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
[O-][N+](=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]1(N(C(=O)OC(C)(C)C)[C@H]2C[C@@H]1OC)CO
InChI=1S/C16H26N2O8/c1-6-25-13(20)11-12(18(22)23)9-7-10(24-5)16(11,8-19)17(9)14(21)26-15(2,3)4/h9-12,19H,6-8H2,1-5H3/t9-,10-,11-,12-,16+/m0/s1
VIEYMZGCGPVCEL-CKCAZNLUSA-N
CSID:9397623, http://www.chemspider.com/Chemical-Structure.9397623.html (accessed 11:34, Apr 19, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.54 (Adapted Stein & Brown method) Melting Pt (deg C): 167.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 3.26E-008 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): 66.32 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.319E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -16.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2665 Biowin2 (Non-Linear Model) : 0.0485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1924 (months ) Biowin4 (Primary Survey Model) : 3.5430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3668 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0931 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): 4.35E-006 Pa (3.26E-008 mm Hg) Log Koa (Koawin est ): 17.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.69 Octanol/air (Koa) model: 2.99E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7392 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.73 Log Koc: 1.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.187E-007 L/mol-sec Kb Half-Life at pH 8: 1.850E+005 years Kb Half-Life at pH 7: 1.850E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.14 (estimated) Volatilization from Water: Henry LC: 2.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.09E+015 hours (1.704E+014 days) Half-Life from Model Lake : 4.462E+016 hours (1.859E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.04e-010 12.4 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight