Found 46 results

Search term: MF = 'C_{24}H_{42}N_{2}O_{7}'
ChemSpider 2D Image | 4-(3-Decyl-2-oxo-1(2H)-pyrazinyl)butyl beta-D-glucopyranoside | C24H42N2O7

4-(3-Decyl-2-oxo-1(2H)-pyrazinyl)butyl β-D-glucopyranoside

  • Molecular FormulaC24H42N2O7
  • Average mass470.599 Da
  • Monoisotopic mass470.299194 Da
  • ChemSpider ID8918328

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2(1H)-Pyrazinone, 3-decyl-1-[4-(β-D-glucopyranosyloxy)butyl]- [ACD/Index Name]
4-(3-Decyl-2-oxo-1(2H)-pyrazinyl)butyl β-D-glucopyranoside [ACD/IUPAC Name]
4-(3-Decyl-2-oxo-1(2H)-pyrazinyl)butyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-(3-décyl-2-oxo-1(2H)-pyrazinyl)butyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 344.3±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.61
ACD/KOC (pH 5.5): 421.54
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.61
ACD/KOC (pH 7.4): 421.54
Polar Surface Area: 132 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 375.6±7.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-020  (Modified Grain method)
    Subcooled liquid VP: 6E-017 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):  1.803
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -16.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7823
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0259  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8530
   Biowin6 (MITI Non-Linear Model):   0.2829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3015
 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):  8E-015 Pa (6E-017 mm Hg)
  Log Koa (Koawin est  ): 19.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+008 
       Octanol/air (Koa) model:  1.51E+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 = 130.1795 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  315.1
      Log Koc:  2.498 

 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 = 1.813 (BCF = 64.94)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+015  hours   (7.289E+013 days)
    Half-Life from Model Lake : 1.909E+016  hours   (7.952E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.121           1.95         1000       
   Water     21.7            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.596           3.24e+003    0          
     Persistence Time: 548 hr

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