ChemSpider 2D Image | 1,3-Dilaurin | C27H52O5

1,3-Dilaurin

  • Molecular FormulaC27H52O5
  • Average mass456.699 Da
  • Monoisotopic mass456.381470 Da
  • ChemSpider ID91943

More details:

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

1,3-Dilaurin
1,3-Dilauroylglycerol
1,3-Dilauroyl-glycerol
208-731-9 [EINECS]
2-Hydroxy-1,3-propandiyl-didodecanoat [German] [ACD/IUPAC Name]
2-Hydroxy-1,3-propanediyl didodecanoate [ACD/IUPAC Name]
2-Hydroxypropane-1,3-diyl didodecanoate
539-93-5 [RN]
Didodécanoate de 2-hydroxy-1,3-propanediyle [French] [ACD/IUPAC Name]
Dodecanoic acid, 2-hydroxy-1,3-propanediyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D29X1BO64V [DBID]
AI3-03483 [DBID]
AIDS212991 [DBID]
AIDS-212991 [DBID]
D9394_SIGMA [DBID]
UNII:D29X1BO64V [DBID]
UNII-D29X1BO64V [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 539.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 161.6±14.4 °C
Index of Refraction: 1.464
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 9.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5968675.50
ACD/LogD (pH 7.4): 9.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5968642.50
Polar Surface Area: 73 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 479.1±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) =  9.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-011  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  6.33e-005
       log Kow used: 9.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7437e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-009  atm-m3/mole
   Group Method:   1.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.18  (KowWin est)
  Log Kaw used:  -6.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2541
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2270  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3143  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2393
   Biowin6 (MITI Non-Linear Model):   0.9903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9239
 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):  7.68E-008 Pa (5.76E-010 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0421 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.008E+004
      Log Koc:  4.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.697E-002  L/mol-sec
  Kb Half-Life at pH 8:     140.816  days   
  Kb Half-Life at pH 7:       3.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.919E+005  hours   (3.3E+004 days)
    Half-Life from Model Lake : 8.639E+006  hours   (3.6E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.169           6.41         1000       
   Water     3.58            360          1000       
   Soil      31.1            720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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