ChemSpider 2D Image | trianisylphosphine | C21H21O3P

trianisylphosphine

  • Molecular FormulaC21H21O3P
  • Average mass352.363 Da
  • Monoisotopic mass352.122833 Da
  • ChemSpider ID63260

More details:

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

212-723-0 [EINECS]
855-38-9 [RN]
MFCD00014896 [MDL number]
Phosphine, tris(4-methoxyphenyl)- [ACD/Index Name]
Phosphine, tris(p-methoxyphenyl)-
trianisylphosphine
Tri-p-anisylphosphine
Tris(4-methoxyphenyl)phosphin [German] [ACD/IUPAC Name]
Tris(4-methoxyphenyl)phosphine [ACD/IUPAC Name]
Tris(4-méthoxyphényl)phosphine [French] [ACD/IUPAC Name]
More...

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

395102_ALDRICH [DBID]
AI3-62578 [DBID]
CCRIS 4693 [DBID]
NSC 136458 [DBID]
NSC136458 [DBID]

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

Density:
Boiling Point: 457.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 287.3±27.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2480.29
ACD/KOC (pH 5.5): 9362.25
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2480.29
ACD/KOC (pH 7.4): 9362.25
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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  0.1917
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -9.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2461  (months      )
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3494
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0137
 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):  8.4E-005 Pa (6.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0009 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.048E+005
      Log Koc:  5.848 

 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 = 3.353 (BCF = 2254)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.348E+008  hours   (9.785E+006 days)
    Half-Life from Model Lake : 2.562E+009  hours   (1.067E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       4.35e-005       3.83         1000       
   Water     5.08            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement