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ChemSpider 2D Image | 2-Diphenylphosphinobenzaldehyde | C19H15OP

2-Diphenylphosphinobenzaldehyde

  • Molecular FormulaC19H15OP
  • Average mass290.296 Da
  • Monoisotopic mass290.086060 Da
  • ChemSpider ID2035266

More details:

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

(2-Formylphenyl)diphenylphosphine
2-(Diphenylphosphino)benzaldehyd [German] [ACD/IUPAC Name]
2-(Diphenylphosphino)benzaldehyde [ACD/IUPAC Name]
2-(Diphénylphosphino)benzaldéhyde [French] [ACD/IUPAC Name]
2848276 [Beilstein]
2-Diphenylphosphinobenzaldehyde [Wiki]
50777-76-9 [RN]
627-711-4 [EINECS]
Benzaldehyde, 2-(diphenylphosphino)- [ACD/Index Name]
o-(Diphenylphosphino)benzaldehyde
More...

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

326208_ALDRICH [DBID]
CCRIS 4693 [DBID]
OR-1784 [DBID]

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

Density:
Boiling Point: 417.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.3±24.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1947.38
ACD/KOC (pH 5.5): 7873.83
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1947.38
ACD/KOC (pH 7.4): 7873.83
Polar Surface Area: 31 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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.44E-006 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):  1.256
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -8.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1501
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3749
   Biowin6 (MITI Non-Linear Model):   0.1932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0590
 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):  0.000459 Pa (3.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00654 
       Octanol/air (Koa) model:  5.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7667 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.96E+004
      Log Koc:  4.952 

 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 = 2.948 (BCF = 888)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+007  hours   (7.37E+005 days)
    Half-Life from Model Lake :  1.93E+008  hours   (8.04E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000472        11.8         1000       
   Water     9.26            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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