ChemSpider 2D Image | UNDECYL-MALTOSIDE | C23H44O11

UNDECYL-MALTOSIDE

  • Molecular FormulaC23H44O11
  • Average mass496.589 Da
  • Monoisotopic mass496.288361 Da
  • ChemSpider ID394785

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

170552-39-3 [RN]
253678-67-0 [RN]
4-O-α-D-Glucopyranosyl-β-D-glucopyranoside d'undécyle [French] [ACD/IUPAC Name]
MFCD01863130 [MDL number]
n-Undecyl-β-D-maltoside
Undecyl 4-O-α-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
Undecyl β-D-maltopyranoside
Undecyl β-D-maltoside
Undecyl-4-O-α-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
UNDECYL-MALTOSIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9372606 [DBID]
04836_FLUKA [DBID]
94206_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 116.6±6.0 kJ/mol
    Flash Point: 374.9±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 122.0±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 2
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.56
    ACD/KOC (pH 5.5): 281.61
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.56
    ACD/KOC (pH 7.4): 281.61
    Polar Surface Area: 179 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 380.0±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-021  (Modified Grain method)
    Subcooled liquid VP: 6.11E-018 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):  539.2
       log Kow used: 0.17 (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 :   2.43E-021  atm-m3/mole
   Group Method:   4.15E-041  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.938E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -19.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3412
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4852  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2675  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0864
   Biowin6 (MITI Non-Linear Model):   0.2089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0455
 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):  8.15E-016 Pa (6.11E-018 mm Hg)
  Log Koa (Koawin est  ): 19.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+009 
       Octanol/air (Koa) model:  3.66E+006 
   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 = 153.7988 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 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    :  16.62
      Log Koc:  1.221 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.369E+017  hours   (2.237E+016 days)
    Half-Life from Model Lake : 5.857E+018  hours   (2.441E+017 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       0.0259          1.67         1000       
   Water     34.6            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0606          1.87e+003    0          
     Persistence Time: 371 hr

    Click to predict properties on the Chemicalize site


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