ChemSpider 2D Image | P,P-Diphenyl-N-(triphenylphosphoranylidene)phosphinic amide | C30H25NOP2

P,P-Diphenyl-N-(triphenylphosphoranylidene)phosphinic amide

  • Molecular FormulaC30H25NOP2
  • Average mass477.473 Da
  • Monoisotopic mass477.141144 Da
  • ChemSpider ID222001

More details:

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

2156-69-6 [RN]
Amide P,P-diphényl-N-(triphénylphosphoranylidène)phosphinique [French] [ACD/IUPAC Name]
P,P-Diphenyl-N-(triphenylphosphoranyliden)phosphinamid [German] [ACD/IUPAC Name]
P,P-Diphenyl-N-(triphenylphosphoranylidene)phosphinic amide [ACD/IUPAC Name]
Phosphinic amide, P,P-diphenyl-N-(triphenylphosphoranylidene)- [ACD/Index Name]
(DIPHENYL PHOSPHONIMIDO)TRIPHENYLPHOSPHORANE
(DIPHENYLPHOSPHONIMIDO)TRIPHENYLPHOSPHORANE
24082-36-8 [RN]
diphenylphosphorylimino(triphenyl)-λ5-phosphane
MFCD00045685

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

NSC76071 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 332.0±26.8 °C
Index of Refraction: 1.619
Molar Refractivity: 145.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 49 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 415.3±7.0 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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 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):  0.005176
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -12.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1607
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5029
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4588
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 18.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7492 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.39E+006
      Log Koc:  6.642 

 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 = 4.065 (BCF = 1.162e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+011  hours   (9.519E+009 days)
    Half-Life from Model Lake : 2.492E+012  hours   (1.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       2.33e-007       26.3         1000       
   Water     2.74            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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