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ChemSpider 2D Image | Decyl 2-deoxyhexopyranoside  | C16H32O5

Decyl 2-deoxyhexopyranoside

  • Molecular FormulaC16H32O5
  • Average mass304.422 Da
  • Monoisotopic mass304.224976 Da
  • ChemSpider ID467978

More details:






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

2-Désoxyhexopyranoside de décyle [French] [ACD/IUPAC Name]
Decyl 2-deoxyhexopyranoside [ACD/IUPAC Name]
Decyl-2-desoxyhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, decyl 2-deoxy- [ACD/Index Name]
n-Decyl α-d-2-deoxyglucoside

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±6.0 kJ/mol
Flash Point: 226.5±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.61
ACD/KOC (pH 5.5): 1651.07
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.61
ACD/KOC (pH 7.4): 1651.07
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 280.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 2.98E-009 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):  41.77
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   2.50E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2873  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8569
   Biowin6 (MITI Non-Linear Model):   0.6384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6203
 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):  3.97E-007 Pa (2.98E-009 mm Hg)
  Log Koa (Koawin est  ): 12.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55 
       Octanol/air (Koa) model:  0.796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8593 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 1.502 (BCF = 31.78)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.796E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.049           3.48         1000       
   Water     19.8            208          1000       
   Soil      80              416          1000       
   Sediment  0.2             1.87e+003    0          
     Persistence Time: 436 hr




                    

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