ChemSpider 2D Image | Sorbitan laurate | C18H34O6

Sorbitan laurate

  • Molecular FormulaC18H34O6
  • Average mass346.459 Da
  • Monoisotopic mass346.235535 Da
  • ChemSpider ID9820681

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-Anhydro-5-O-dodecanoyl-D-glucitol [ACD/IUPAC Name]
1,4-Anhydro-5-O-dodecanoyl-D-glucitol [German] [ACD/IUPAC Name]
1,4-Anhydro-5-O-dodecanoyl-D-glucitol [French] [ACD/IUPAC Name]
1337-30-0 [RN]
D-Glucitol, 1,4-anhydro-5-O-(1-oxododecyl)- [ACD/Index Name]
Sorbitan laurate
(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl dodecanoate
(R)-1-((2S,3R,4S)-3,4-Dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl dodecanoate
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
165406-28-0 [RN]
More...

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

Span 20 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 176.9±22.2 °C
Index of Refraction: 1.504
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.01
ACD/KOC (pH 5.5): 2719.58
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.01
ACD/KOC (pH 7.4): 2719.57
Polar Surface Area: 96 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 308.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-012  (Modified Grain method)
    Subcooled liquid VP: 2.63E-010 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):  20.13
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5882.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   2.81E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3433  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0604
   Biowin6 (MITI Non-Linear Model):   0.9143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8701
 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):  3.51E-008 Pa (2.63E-010 mm Hg)
  Log Koa (Koawin est  ): 13.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.6 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2058 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 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    :  15.04
      Log Koc:  1.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.563 (BCF = 36.54)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+009  hours   (1.545E+008 days)
    Half-Life from Model Lake : 4.044E+010  hours   (1.685E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0335          5.01         1000       
   Water     19.2            208          1000       
   Soil      80.5            416          1000       
   Sediment  0.22            1.87e+003    0          
     Persistence Time: 450 hr

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