ChemSpider 2D Image | Durtan 60 | C24H46O6

Durtan 60

  • Molecular FormulaC24H46O6
  • Average mass430.618 Da
  • Monoisotopic mass430.329437 Da
  • ChemSpider ID16736467

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-anhydro-6-O-octadecanoyl-D-glucitol
1,4-Anhydro-6-O-stearoyl-D-glucitol [ACD/IUPAC Name]
1,4-Anhydro-6-O-stearoyl-D-glucitol [German] [ACD/IUPAC Name]
1,4-Anhydro-6-O-stearoyl-D-glucitol [French] [ACD/IUPAC Name]
1,4-Anhydro-D-glucitol 6-octadecanoate
1,4-Anhydro-D-glucitol, 6-octadecanoate
1338-41-6 [RN]
215-664-9 [EINECS] [MDL number]
Arlacel 60
D-Glucitol, 1,4-anhydro-, 6-octadecanoate
More...

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

1873 [DBID]
3028 [DBID]
6820761 [DBID]
HSDB 778 [DBID]
85546_FLUKA [DBID]
MS 33 [DBID]
MS 33F [DBID]
S7010_SIGMA [DBID]
Span 55 [DBID]
Span 60 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 185.3±22.2 °C
Index of Refraction: 1.497
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101728.35
ACD/KOC (pH 5.5): 133630.47
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101728.02
ACD/KOC (pH 7.4): 133630.03
Polar Surface Area: 96 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 407.4±3.0 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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-013  (Modified Grain method)
    MP  (exp database):  56-58 deg C
    Subcooled liquid VP: 1.79E-012 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):  0.01218
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   2.23E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1573  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1065
   Biowin6 (MITI Non-Linear Model):   0.9252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0260
 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):  2.39E-010 Pa (1.79E-012 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  4.7E+003 
   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 =  63.0779 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.035 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    :  565.1
      Log Koc:  2.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.497 (BCF = 314.1)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.546E+008  hours   (3.144E+007 days)
    Half-Life from Model Lake : 8.232E+009  hours   (3.43E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.0817          4.07         1000       
   Water     6.16            360          1000       
   Soil      42.6            720          1000       
   Sediment  51.1            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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