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Ethyl 6-O-palmitoyl-D-glucopyranoside

ChemSpider ID: 18711538
Molecular Formula: C₂₄H₄₆O₇
Average mass: 446.617798 Da
Monoisotopic mass: 446.324341 Da
Systematic name

Ethyl 6-O-palmitoyl-D-glucopyranoside
SMILES and InChIs

SMILES:

CCOC1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O Copied

Std. InChI:

InChI=1S/C24H46O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)30-18-19-21(26)22(27)23(28)24(31-19)29-4-2/h19,21-24,26-28H,3-18H2,1-2H3/t19-,21-,22+,23-,24?/m1/s1 Copied

Std. InChIKey:

OIHGTNFOGRZWFV-KKEQRHKBSA-N Copied
Cite this record
CSID:18711538, http://www.chemspider.com/Chemical-Structure.18711538.html (accessed 18:59, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	7.998	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.00	ACD/LogD (pH 7.4):	8.00
ACD/BCF (pH 5.5):	705637.80	ACD/BCF (pH 7.4):	705631.50
ACD/KOC (pH 5.5):	534545.80	ACD/KOC (pH 7.4):	534541.10
#H bond acceptors:	7	#H bond donors:	3
#Freely Rotating Bonds:	22	Polar Surface Area:	105.45 Å²
Index of Refraction:	1.496	Molar Refractivity:	120.97 cm³
Molar Volume:	413.614 cm³	Polarizability:	47.956 10^-24cm³
Surface Tension:	44.6279983520508 dyne/cm	Density:	1.08 g/cm³
Flash Point:	175.594 °C	Enthalpy of Vaporization:	96.463 kJ/mol
Boiling Point:	557.57 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-015  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  0.003593
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-014  atm-m3/mole
   Group Method:   1.23E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -11.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.2858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1133  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0672
   Biowin6 (MITI Non-Linear Model):   0.7576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0279
 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):  8.53E-011 Pa (6.4E-013 mm Hg)
  Log Koa (Koawin est  ): 18.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+004 
       Octanol/air (Koa) model:  3.36E+005 
   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 =  84.5152 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 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    :  53.26
      Log Koc:  1.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.884 (BCF = 766.3)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+010  hours   (7.241E+008 days)
    Half-Life from Model Lake : 1.896E+011  hours   (7.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0979          3.04         1000       
   Water     4.7             360          1000       
   Soil      33.1            720          1000       
   Sediment  62.1            3.24e+003    0          
     Persistence Time: 1.2e+003 hr