Try beta.chemspider
- 3 of 4 defined stereocentres
1-Amino-1-deoxy-D-fructopyranose
C1[C@H]([C@H]([C@@H](C(O1)(CN)O)O)O)O
InChI=1S/C6H13NO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6?/m1/s1
IXZISFNWUWKBOM-VRPWFDPXSA-N
CSID:17216155, http://www.chemspider.com/Chemical-Structure.17216155.html (accessed 04:31, May 15, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.81 (Adapted Stein & Brown method) Melting Pt (deg C): 128.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-008 (Modified Grain method) Subcooled liquid VP: 5.97E-007 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): 1e+006 log Kow used: -1.81 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.306E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -14.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7610 Biowin2 (Non-Linear Model) : 0.4440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0868 (weeks ) Biowin4 (Primary Survey Model) : 3.8577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8714 Biowin6 (MITI Non-Linear Model): 0.6571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8445 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): 7.96E-005 Pa (5.97E-007 mm Hg) Log Koa (Koawin est ): 13.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0377 Octanol/air (Koa) model: 3.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.577 Mackay model : 0.751 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.7456 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.664 (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: -1.81 (estimated) Volatilization from Water: Henry LC: 2.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.871E+013 hours (1.196E+012 days) Half-Life from Model Lake : 3.132E+014 hours (1.305E+013 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 1.64e-009 2.36 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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