Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3R,6S,7S,8R,9R,10S)-9-Hydroxy-3,7-dinitro-11-oxatricyclo[6.2.1.0~1,6~]undec-10-yl acetate
[O-][N+](=O)[C@H]2C[C@@]13O[C@@H]([C@@H](O)[C@@H]1OC(C)=O)[C@@H]([N+]([O-])=O)[C@@H]3CC2
InChI=1S/C12H16N2O8/c1-5(15)21-11-9(16)10-8(14(19)20)7-3-2-6(13(17)18)4-12(7,11)22-10/h6-11,16H,2-4H2,1H3/t6-,7+,8+,9-,10-,11+,12+/m1/s1
ZIHVRWPYUOVGHQ-HICWFYGMSA-N
CSID:9122244, http://www.chemspider.com/Chemical-Structure.9122244.html (accessed 23:04, May 7, 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) = -1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.05 (Adapted Stein & Brown method) Melting Pt (deg C): 172.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 9.022e+004 log Kow used: -1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-018 atm-m3/mole Group Method: 1.20E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.627E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.58 (KowWin est) Log Kaw used: -15.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3986 Biowin2 (Non-Linear Model) : 0.1919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5796 (weeks-months) Biowin4 (Primary Survey Model) : 3.5867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4795 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3463 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 14.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 61.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1833 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (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]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.58 (estimated) Volatilization from Water: Henry LC: 2.55E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.083E+014 hours (1.701E+013 days) Half-Life from Model Lake : 4.454E+015 hours (1.856E+014 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 9.45e-010 13.4 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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