ChemSpider 2D Image | Dodecylphosphate | C12H27O4P

Dodecylphosphate

  • Molecular FormulaC12H27O4P
  • Average mass266.314 Da
  • Monoisotopic mass266.164703 Da
  • ChemSpider ID68325

More details:

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

12751-23-4 [RN]
235-799-7 [EINECS]
2627-35-2 [RN]
Dihydrogénophosphate de dodécyle [French] [ACD/IUPAC Name]
Dodecyl dihydrogen phosphate [ACD/IUPAC Name]
dodecyl phosphate [ACD/IUPAC Name]
Dodecyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dodecylphosphate
lauryl phosphate
Monododecyl phosphate
More...

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

0K08L8GE2H [DBID]
MFCD00013946 [DBID]
CBDivE_002844 [DBID]
NSC 41919 [DBID]
NSC41919 [DBID]
UNII:0K08L8GE2H [DBID]
UNII-0K08L8GE2H [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L11941
      36/37/38 Alfa Aesar L11941
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L11941

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 187.0±23.2 °C
Index of Refraction: 1.462
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 252.1±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 4.47E-008 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):  1.9
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.7447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4638
   Biowin6 (MITI Non-Linear Model):   0.3968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7247
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.96E-006 Pa (4.47E-008 mm Hg)
  Log Koa (Koawin est  ): 13.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  5.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8643 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 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 = 1.910 (BCF = 81.28)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+007  hours   (7.252E+005 days)
    Half-Life from Model Lake : 1.899E+008  hours   (7.911E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0173          6.78         1000       
   Water     14.4            360          1000       
   Soil      77.3            720          1000       
   Sediment  8.35            3.24e+003    0          
     Persistence Time: 832 hr

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