ChemSpider 2D Image | 2,4-Dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose | C8H17NO3

2,4-Dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranose

  • Molecular FormulaC8H17NO3
  • Average mass175.225 Da
  • Monoisotopic mass175.120850 Da
  • ChemSpider ID395922

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL α-L-THREO-PENTOPYRANOSIDE
2,4-Dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranose [ACD/IUPAC Name]
2,4-Didesoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranose [German] [ACD/IUPAC Name]
2,4-Didésoxy-4-(éthylamino)-3-O-méthyl-α-L-thréo-pentopyranose [French] [ACD/IUPAC Name]
α-L-threo-Pentopyranose, 2,4-dideoxy-4-(ethylamino)-3-O-methyl- [ACD/Index Name]
EMP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 276.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.8±6.0 kJ/mol
Flash Point: 121.1±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 45.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 51 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 162.2±5.0 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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000525  (Modified Grain method)
    Subcooled liquid VP: 0.001 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: -0.94 (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 :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2820
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.1862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3768
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 11.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.0479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7638 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.382E+010  hours   (2.243E+009 days)
    Half-Life from Model Lake : 5.871E+011  hours   (2.446E+010 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       3.39e-007       1.13         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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