Try beta.chemspider
- 4 of 4 defined stereocentres
1-Deoxy-1-(dibenzylamino)-4,5-O-isopropylidene-beta-D-fructopyranose
O2[C@@](O)([C@@H](O)[C@@H]1OC(O[C@@H]1C2)(C)C)CN(Cc3ccccc3)Cc4ccccc4
InChI=1S/C23H29NO5/c1-22(2)28-19-15-27-23(26,21(25)20(19)29-22)16-24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-21,25-26H,13-16H2,1-2H3/t19-,20-,21+,23-/m1/s1
CJZFYLRMGVFKSN-CUDBPUKSSA-N
CSID:9593025, http://www.chemspider.com/Chemical-Structure.9593025.html (accessed 01:50, Jul 4, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.57 (Adapted Stein & Brown method) Melting Pt (deg C): 218.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-013 (Modified Grain method) Subcooled liquid VP: 2.39E-011 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): 4.731 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2420.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.289E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -16.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6429 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8153 (months ) Biowin4 (Primary Survey Model) : 2.7865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1823 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2136 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): 3.19E-009 Pa (2.39E-011 mm Hg) Log Koa (Koawin est ): 21.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 941 Octanol/air (Koa) model: 7.03E+008 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 = 183.8517 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 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 = 2.746 (BCF = 557.6) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 2.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.536E+015 hours (1.89E+014 days) Half-Life from Model Lake : 4.948E+016 hours (2.062E+015 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 6.09e-008 1.4 1000 Water 7.72 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.28 1.3e+004 0 Persistence Time: 3.08e+003 hr
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