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1-O-Stearoyl-α-D-glucopyranose

ChemSpider ID: 10276647
Molecular Formula: C₂₄H₄₆O₇
Monoisotopic mass: 446.324341 Da
Systematic name

1-O-Stearoyl-α-D-glucopyranose
SMILES and InChIs

SMILES:

O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCCCCCCCCCCCC Copied

Std. InChI:

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

Std. InChIKey:

YNDCKOJIMRMLKR-PFKOEMKTSA-N Copied

ChemSpider Searches

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

ACD/LogP:	7.552	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.55	ACD/LogD (pH 7.4):	7.55
ACD/BCF (pH 5.5):	322959.20	ACD/BCF (pH 7.4):	322955.30
ACD/KOC (pH 5.5):	305507.30	ACD/KOC (pH 7.4):	305503.60
#H bond acceptors:	7	#H bond donors:	4
#Freely Rotating Bonds:	23	Polar Surface Area:	116.45 Å²
Index of Refraction:	1.508	Molar Refractivity:	120.765 cm³
Molar Volume:	404.889 cm³	Polarizability:	47.875 10^-24cm³
Surface Tension:	48 dyne/cm	Density:	1.103 g/cm³
Flash Point:	179.082 °C	Enthalpy of Vaporization:	97.683 kJ/mol
Boiling Point:	566.247 °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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 5.64E-014 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):  0.06181
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   1.31E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2819  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2759
   Biowin6 (MITI Non-Linear Model):   0.9347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5235
 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):  7.52E-012 Pa (5.64E-014 mm Hg)
  Log Koa (Koawin est  ): 16.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+005 
       Octanol/air (Koa) model:  1.47E+004 
   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 =  98.0465 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 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    :  978.9
      Log Koc:  2.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.544E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.534  days   
  Kb Half-Life at pH 7:     315.342  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.270 (BCF = 186.3)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+010  hours   (8.753E+008 days)
    Half-Life from Model Lake : 2.292E+011  hours   (9.549E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.3             2.62         1000       
   Water     19.7            208          1000       
   Soil      60.4            416          1000       
   Sediment  19.6            1.87e+003    0          
     Persistence Time: 362 hr