ChemSpider 2D Image | Dioctylphosphinic acid | C16H35O2P

Dioctylphosphinic acid

  • Molecular FormulaC16H35O2P
  • Average mass290.422 Da
  • Monoisotopic mass290.237457 Da
  • ChemSpider ID89808

More details:

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

211-671-6 [EINECS]
683-19-2 [RN]
Acide dioctylphosphinique [French] [ACD/IUPAC Name]
Dioctylphosphinic acid [ACD/IUPAC Name]
Dioctylphosphinsäure [German] [ACD/IUPAC Name]
P,P-Dioctylphosphinic acid
Phosphinic acid, P,P-dioctyl- [ACD/Index Name]
di-n-octylphosphinic acid
Dioctyl-phosphinic acid
DIOCTYLPHOSPHINIC ACID|DIOCTYLPHOSPHINIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2253/0094900 [DBID]
NSC222467 [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: 445.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 223.3±20.1 °C
Index of Refraction: 1.451
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 372.20
ACD/KOC (pH 5.5): 629.44
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 17.78
ACD/KOC (pH 7.4): 30.07
Polar Surface Area: 47 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 314.3±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-008  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.06414
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.678E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8261
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.5481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 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):  4.75E-005 Pa (3.56E-007 mm Hg)
  Log Koa (Koawin est  ): 10.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2003 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5962
      Log Koc:  3.775 

 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 = 2.613 (BCF = 409.8)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      970.5  hours   (40.44 days)
    Half-Life from Model Lake : 1.073E+004  hours   (447.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.348           13.4         1000       
   Water     5.72            360          1000       
   Soil      37.4            720          1000       
   Sediment  56.5            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

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