ChemSpider 2D Image | DECANOYL N-METHYLGLUCAMIDE | C17H35NO6

DECANOYL N-METHYLGLUCAMIDE

  • Molecular FormulaC17H35NO6
  • Average mass349.463 Da
  • Monoisotopic mass349.246429 Da
  • ChemSpider ID152139

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[Decanoyl(methyl)amino]-1-deoxy-D-glucitol [ACD/IUPAC Name]
1-[Decanoyl(methyl)amino]-1-desoxy-D-glucitol [German] [ACD/IUPAC Name]
1-[Decanoyl(méthyl)amino]-1-désoxy-D-glucitol [French] [ACD/IUPAC Name]
85261-20-7 [RN]
DECANOYL N-METHYLGLUCAMIDE
D-Glucitol, 1-deoxy-1-[methyl(1-oxodecyl)amino]- [ACD/Index Name]
Decanoyl-N-methylglucamide
D-GLUCITOL 1-DEOXY-1-[METHYL(1-OXODECYL)AMINO]-
D-Glucitol, 1-deoxy-1-(methyl(1-oxodecyl)amino)-, stereoisomer
MFCD00036801 [MDL number]
More...

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

9Q27ZA5M8G [DBID]
MEGA-10 [DBID]
UNII:9Q27ZA5M8G [DBID]
UNII-9Q27ZA5M8G [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.80
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 141.80
Polar Surface Area: 121 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 302.6±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-014  (Modified Grain method)
    Subcooled liquid VP: 2.02E-012 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):  2472
       log Kow used: 0.47 (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 :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.604E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6934
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4709  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4653  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8971
   Biowin6 (MITI Non-Linear Model):   0.9071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 14.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  126 
   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 =  79.8023 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 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    :  360.9
      Log Koc:  2.557 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.818E+012  hours   (3.257E+011 days)
    Half-Life from Model Lake : 8.529E+013  hours   (3.554E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00317         3.22         1000       
   Water     33.3            208          1000       
   Soil      66.6            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 391 hr

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