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Search term: 1561-07-5 (Found by approved synonym)
ChemSpider 2D Image | 1-O-Dodecylglycerol | C15H32O3

1-O-Dodecylglycerol

  • Molecular FormulaC15H32O3
  • Average mass260.413 Da
  • Monoisotopic mass260.235138 Da
  • ChemSpider ID88250

More details:

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

1,2-Propanediol, 3-(dodecyloxy)- [ACD/Index Name]
1561-07-5 [RN]
1-LAURYL GLYCERYL ETHER
1-O-Dodecylglycerol
216-334-7 [EINECS]
3-(Dodecyloxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(Dodecyloxy)-1,2-propanediol [ACD/IUPAC Name]
3-(Dodécyloxy)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(Dodecyloxy)propane-1,2-diol
[1561-07-5] [RN]
More...

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

7P8B67DIVI [DBID]
UNII:7P8B67DIVI [DBID]
NSC38645 [DBID]
  • Miscellaneous

    • Chemical Class:

      An alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. ChEBI CHEBI:144943

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

Density: 0.9±0.1 g/cm3
Boiling Point: 390.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.0±6.0 kJ/mol
Flash Point: 190.0±22.3 °C
Index of Refraction: 1.461
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1781.19
ACD/KOC (pH 5.5): 7386.80
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1781.19
ACD/KOC (pH 7.4): 7386.79
Polar Surface Area: 50 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 277.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 9.16E-007 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):  4.813
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-008  atm-m3/mole
   Group Method:   8.88E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.4902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8533
   Biowin6 (MITI Non-Linear Model):   0.9177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6191
 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):  0.000122 Pa (9.16E-007 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2304 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.09
      Log Koc:  1.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.576 (BCF = 37.67)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+004  hours   (857.8 days)
    Half-Life from Model Lake : 2.247E+005  hours   (9363 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.337           5.68         1000       
   Water     20.4            360          1000       
   Soil      74.8            720          1000       
   Sediment  4.48            3.24e+003    0          
     Persistence Time: 564 hr

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