Try beta.chemspider
- 4 of 4 defined stereocentres
1-{[(1S)-1-Carboxy-2-methylpropyl](nitroso)amino}-1-deoxy-D-fructose
CC(C)[C@@H](C(=O)O)N(CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O
InChI=1S/C11H20N2O8/c1-5(2)8(11(19)20)13(12-21)3-6(15)9(17)10(18)7(16)4-14/h5,7-10,14,16-18H,3-4H2,1-2H3,(H,19,20)/t7-,8+,9-,10-/m1/s1
BEBNELCCHYRXEG-UTINFBMNSA-N
CSID:2323698, http://www.chemspider.com/Chemical-Structure.2323698.html (accessed 14:50, May 10, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.55 (Adapted Stein & Brown method) Melting Pt (deg C): 231.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-015 (Modified Grain method) Subcooled liquid VP: 9.44E-013 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): 3.052e+004 log Kow used: -0.06 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.629E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -14.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7907 Biowin2 (Non-Linear Model) : 0.5084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1148 (weeks ) Biowin4 (Primary Survey Model) : 4.3026 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3802 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2256 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): 1.26E-010 Pa (9.44E-013 mm Hg) Log Koa (Koawin est ): 14.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+004 Octanol/air (Koa) model: 30.5 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 = 80.0880 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 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: -0.06 (estimated) Volatilization from Water: Henry LC: 1.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.012E+012 hours (2.505E+011 days) Half-Life from Model Lake : 6.558E+013 hours (2.733E+012 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 0.00566 3.21 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 577 hr
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