ChemSpider 2D Image | Dodecyldimethylphosphine oxide | C14H31OP

Dodecyldimethylphosphine oxide

  • Molecular FormulaC14H31OP
  • Average mass246.369 Da
  • Monoisotopic mass246.211258 Da
  • ChemSpider ID12808

More details:

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

212-818-7 [EINECS]
871-95-4 [RN]
Dodecyl(dimethyl)phosphine oxide [ACD/IUPAC Name]
Dodecyl(dimethyl)phosphinoxid [German] [ACD/IUPAC Name]
Dodecyldimethylphosphine oxide
Oxyde de dodécyl(diméthyl)phosphine [French] [ACD/IUPAC Name]
Phosphorane, dodecyldimethyl-, oxide [ACD/Index Name]
1-(DIMETHYLPHOSPHORYL)DODECANE
APO-12
Dimethyldodecylphosphine oxide
More...

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

40223_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.6±19.3 °C
Index of Refraction: 1.433
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2000.69
ACD/KOC (pH 5.5): 8027.51
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2000.69
ACD/KOC (pH 7.4): 8027.51
Polar Surface Area: 27 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 283.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.79
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -1.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.7948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.5488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5655
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 6.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4544 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  882.3
      Log Koc:  2.946 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000708 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.9  hours
    Half-Life from Model Lake :      163.2  hours   (6.802 days)

 Removal In Wastewater Treatment:
    Total removal:              75.40  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    68.64  percent
    Total to Air:                6.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            16.6         1000       
   Water     14.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 479 hr

Click to predict properties on the Chemicalize site


Advertisement