ChemSpider 2D Image | 5-[Bis(2-hydroxyethyl)amino]-5-deoxy-1,2-O-isopropylidene-alpha-D-xylofuranose | C12H23NO6

5-[Bis(2-hydroxyethyl)amino]-5-deoxy-1,2-O-isopropylidene-α-D-xylofuranose

  • Molecular FormulaC12H23NO6
  • Average mass277.314 Da
  • Monoisotopic mass277.152527 Da
  • ChemSpider ID20572045

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aR,5R,6S,6aR)-5-{[Bis(2-hydroxyethyl)amino]methyl}-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol
5-[Bis(2-hydroxyethyl)amino]-5-deoxy-1,2-O-isopropylidene-α-D-xylofuranose [ACD/IUPAC Name]
5-[Bis(2-hydroxyéthyl)amino]-5-désoxy-1,2-O-isopropylidène-α-D-xylofuranose [French] [ACD/IUPAC Name]
5-[Bis(2-hydroxyethyl)amino]-5-desoxy-1,2-O-isopropyliden-α-D-xylofuranose [German] [ACD/IUPAC Name]
α-D-Xylofuranose, 5-[bis(2-hydroxyethyl)amino]-5-deoxy-1,2-O-(1-methylethylidene)- [ACD/Index Name]
(3aR,5R,6S,6aR)-5-[[bis(2-hydroxyethyl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
(3aR,5R,6S,6aR)-5-{[bis(2-hydroxyethyl)amino]methyl}-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
5-[Bis-(2-hydroxy-ethyl)-amino]-5-dezoxy-1,2-isopropylidene-α-D-xylofuranose
5-Deoxy-5-[di-(2-hydroxyethyl)-amino]-1,2-O-isopropylidene-a-D-xylofuranose
957505-60-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±6.0 kJ/mol
    Flash Point: 238.1±27.3 °C
    Index of Refraction: 1.517
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): -1.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.36
    Polar Surface Area: 92 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 220.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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: -1.21 (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 :   1.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -16.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3396
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.1734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4092 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.078E+014  hours   (2.116E+013 days)
    Half-Life from Model Lake :  5.54E+015  hours   (2.308E+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       2.25e-009       1.88         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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