ChemSpider 2D Image | B-Nonylglucoside | C15H30O6

B-Nonylglucoside

  • Molecular FormulaC15H30O6
  • Average mass306.395 Da
  • Monoisotopic mass306.204254 Da
  • ChemSpider ID136941

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

69984-73-2 [RN]
B-Nonylglucoside
MFCD00063300 [MDL number]
n-Nonyl-β-D-glucopyranoside
Nonyl b-D-glucopyranoside
Nonyl β-D-glucopyranoside
Nonyl β-D-glucopyranoside [ACD/IUPAC Name]
nonyl, β-D-glucopyranoside
Nonyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de nonyle [French] [ACD/IUPAC Name]
More...

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

12168 [DBID]
11448_FLUKA [DBID]
N7507_SIGMA [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: 465.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±6.0 kJ/mol
    Flash Point: 235.2±28.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.49
    ACD/KOC (pH 5.5): 312.80
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.49
    ACD/KOC (pH 7.4): 312.80
    Polar Surface Area: 99 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 262.5±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-010 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):  683.6
       log Kow used: 1.42 (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 :   1.50E-013  atm-m3/mole
   Group Method:   3.38E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.490E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.1317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4429  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9555
   Biowin6 (MITI Non-Linear Model):   0.6726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8865
 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):  6.32E-008 Pa (4.74E-010 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.5 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4458 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 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    :  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 = 0.397 (BCF = 2.496)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.832E+009  hours   (2.847E+008 days)
    Half-Life from Model Lake : 7.453E+010  hours   (3.106E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0109          3.15         1000       
   Water     28              208          1000       
   Soil      71.9            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 411 hr

    Click to predict properties on the Chemicalize site


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