Found 865 results

Search term: MF = 'C_{18}H_{27}NO_{6}'
ChemSpider 2D Image | 4-sec-Butylphenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | C18H27NO6

4-sec-Butylphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC18H27NO6
  • Average mass353.410 Da
  • Monoisotopic mass353.183838 Da
  • ChemSpider ID11884025

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2-Acétamido-2-désoxy-β-D-glucopyranoside de 4-sec-butylphényle [French] [ACD/IUPAC Name]
4-sec-Butylphenyl 2-acetamido-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
4-sec-Butylphenyl-2-acetamido-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-(1-methylpropyl)phenyl 2-(acetylamino)-2-deoxy- [ACD/Index Name]
476610-90-9 [RN]
AKOS001512720
AKOS016060644
CHEMBL1596034
MCULE-6868813492
MolPort-000-189-992
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 323.6±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 92.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.76
    ACD/KOC (pH 5.5): 106.37
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 106.37
    Polar Surface Area: 108 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 280.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-015  (Modified Grain method)
    Subcooled liquid VP: 2.59E-013 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):  174.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8812e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -17.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6529
   Biowin6 (MITI Non-Linear Model):   0.1750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1347
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  1.36E+007 
   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 =  99.0058 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 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    :  11.26
      Log Koc:  1.052 

 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 = 0.030 (BCF = 1.071)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.062E+016  hours   (1.692E+015 days)
    Half-Life from Model Lake : 4.431E+017  hours   (1.846E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.53e-006       2.59         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement