ChemSpider 2D Image | Diphenylphosphine oxide | C12H11OP

Diphenylphosphine oxide

  • Molecular FormulaC12H11OP
  • Average mass202.189 Da
  • Monoisotopic mass202.054749 Da
  • ChemSpider ID222625

More details:






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

4559-70-0 [RN]
diphenyl phosphine oxide
Diphenylphosphine oxide [ACD/IUPAC Name] [Wiki]
Diphenylphosphinoxid [German] [ACD/IUPAC Name]
HPOPh2
MFCD00002079 [MDL number]
Oxyde de diphénylphosphine [French] [ACD/IUPAC Name]
Phosphorane, diphenyl-, oxide [ACD/Index Name]
(phenylphosphoroso)benzene
[4559-70-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

287881_ALDRICH [DBID]

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

Density:
Boiling Point: 329.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 152.9±23.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.86
ACD/KOC (pH 5.5): 337.11
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.86
ACD/KOC (pH 7.4): 337.11
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000286  (Modified Grain method)
    Subcooled liquid VP: 0.000663 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):  3100
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9075
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7964  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1928
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.0884 Pa (0.000663 mm Hg)
  Log Koa (Koawin est  ): 6.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-005 
       Octanol/air (Koa) model:  2.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8997 E-12 cm3/molecule-sec
      Half-Life =     2.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.24
      Log Koc:  1.402 

 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 = 0.326 (BCF = 2.121)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+004  hours   (642.4 days)
    Half-Life from Model Lake : 1.683E+005  hours   (7013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.923           65.8         1000       
   Water     33              360          1000       
   Soil      66              720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 558 hr




                    

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