ChemSpider 2D Image | Omega | C15H31NO6

Omega

  • Molecular FormulaC15H31NO6
  • Average mass321.410 Da
  • Monoisotopic mass321.215149 Da
  • ChemSpider ID140728

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Deoxy-(N-methyloctanamido)-D-glucitol
1-DEOXY-1-(METHYL(1-OXOOCTYL)AMINO)-D-GLUCITOL
1-Deoxy-1-[methyl(octanoyl)amino]-D-glucitol [ACD/IUPAC Name]
1-Desoxy-1-[methyl(octanoyl)amino]-D-glucitol [German] [ACD/IUPAC Name]
1-Désoxy-1-[méthyl(octanoyl)amino]-D-glucitol [French] [ACD/IUPAC Name]
85316-98-9 [RN]
D-Glucitol, 1-deoxy-1-(methyl(1-oxooctyl)amino)-
D-Glucitol, 1-deoxy-1-[methyl(1-oxooctyl)amino]- [ACD/Index Name]
MEGA-8
MFCD00134152
More...

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

5816747 [DBID]
39490_FLUKA [DBID]
O3129_SIGMA [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Buffers, molecular biology & reagents Hello Bio [HB3972]
      Non-ionic water-soluble detergent with nondenaturing properties. Transparent in the UV region. Relatively high critical micelle concentration (CMC) value (79mM/l). Ideal for studying the conformation and function of proteins, keeping the secondary and tertiary structure intact, therefore suited for solubilizing membrane proteins without altering biological activity. Efficiently separates hydrophilic proteins from membrane spanning, hydrophobic proteins. Ideal for use as membrane protein solubilizer. Hello Bio [HB3972]
      Non-ionic,water-soluble detergent with nondenaturing properties Hello Bio [HB3972]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 581.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.37
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.37
Polar Surface Area: 121 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 269.5±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  2.511e+004
       log Kow used: -0.51 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -14.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7068
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5329  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5058  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8817
   Biowin6 (MITI Non-Linear Model):   0.9028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0003
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 13.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9762 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 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    :  106.1
      Log Koc:  2.026 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+013  hours   (5.494E+011 days)
    Half-Life from Model Lake : 1.439E+014  hours   (5.994E+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       0.000296        3.34         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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