Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,5E,6R)-6-Hydroxy-5-[(2E)-2-(methoxyimino)ethylidene]-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
O=C2N[C@]1(OCCC(=C/C=N/OC)\[C@]2(O)NC1=O)[C@H](O)[C@@](O)(C)CO
InChI=1S/C14H21N3O8/c1-12(22,7-18)9(19)14-11(21)16-13(23,10(20)17-14)8(4-6-25-14)3-5-15-24-2/h3,5,9,18-19,22-23H,4,6-7H2,1-2H3,(H,16,21)(H,17,20)/b8-3+,15-5+/t9-,12-,13-,14+/m1/s1
MXBQTLAKWDVREW-NBBUXUFHSA-N
CSID:8769988, http://www.chemspider.com/Chemical-Structure.8769988.html (accessed 15:24, May 22, 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) = -1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.40 (Adapted Stein & Brown method) Melting Pt (deg C): 281.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-019 (Modified Grain method) Subcooled liquid VP: 2.08E-016 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): 3355 log Kow used: -1.29 (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 Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.270E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.29 (KowWin est) Log Kaw used: -11.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4151 Biowin2 (Non-Linear Model) : 0.0442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9716 (months ) Biowin4 (Primary Survey Model) : 3.5290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.0991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0725 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): 2.77E-014 Pa (2.08E-016 mm Hg) Log Koa (Koawin est ): 10.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+008 Octanol/air (Koa) model: 0.00839 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.402 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.2681 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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: -1.29 (estimated) Volatilization from Water: Henry LC: 3.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.024E+010 hours (1.26E+009 days) Half-Life from Model Lake : 3.299E+011 hours (1.375E+010 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 0.055 0.875 1000 Water 55.8 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 728 hr
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