Try beta.chemspider
- 5 of 5 defined stereocentres
(6S,8R,9S,10S,11R)-9,10,11-Trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione
O=C2NCC(=O)N[C@@]21O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
InChI=1S/C9H14N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3,5-7,12,14-16H,1-2H2,(H,10,17)(H,11,13)/t3-,5-,6+,7-,9+/m1/s1
BUENWPZCHAHNFK-NAIRZZCHSA-N
CSID:8575895, http://www.chemspider.com/Chemical-Structure.8575895.html (accessed 10:29, Jun 14, 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) = -1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.51 (Adapted Stein & Brown method) Melting Pt (deg C): 252.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-017 (Modified Grain method) Subcooled liquid VP: 2.7E-014 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): 1.347e+004 log Kow used: -1.33 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.300E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.33 (KowWin est) Log Kaw used: -16.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1466 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9304 (weeks ) Biowin4 (Primary Survey Model) : 4.2349 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0179 Biowin6 (MITI Non-Linear Model): 0.7657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2963 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.6E-012 Pa (2.7E-014 mm Hg) Log Koa (Koawin est ): 15.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+005 Octanol/air (Koa) model: 321 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4734 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.435 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: -1.33 (estimated) Volatilization from Water: Henry LC: 8.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+015 hours (4.515E+013 days) Half-Life from Model Lake : 1.182E+016 hours (4.925E+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 0.00116 2.87 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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