ChemSpider 2D Image | n-(p-nitrophenyl)triphenylphosphine imide | C24H19N2O2P

n-(p-nitrophenyl)triphenylphosphine imide

  • Molecular FormulaC24H19N2O2P
  • Average mass398.394 Da
  • Monoisotopic mass398.118408 Da
  • ChemSpider ID244410

More details:

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

[(4-Nitrophenyl)imino](triphenyl)phosphoran [German] [ACD/IUPAC Name]
[(4-Nitrophényl)imino](triphényl)phosphorane [French] [ACD/IUPAC Name]
[(4-Nitrophenyl)imino](triphenyl)phosphorane [ACD/IUPAC Name]
Benzenamine, 4-nitro-N- (triphenylphosphoranylidene)-
Benzenamine, 4-nitro-N-(triphenylphosphoranylidene)- [ACD/Index Name]
n-(p-nitrophenyl)triphenylphosphine imide
((4-nitrophenyl)imino)(triphenyl)phosphorane
((4-nitrophenyl)imino)(triphenyl)phosphorane (en)
(4-Nitrophenylimino)triphenylphosphorane
14562-02-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC126614 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 300.9±30.7 °C
Index of Refraction: 1.625
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.22
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: 68 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 335.2±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-011  (Modified Grain method)
    Subcooled liquid VP: 5.19E-009 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):  0.002041
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5046
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  6.92E-007 Pa (5.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  6.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0364 E-12 cm3/molecule-sec
      Half-Life =     1.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.477E+007
      Log Koc:  7.541 

 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 = 4.476 (BCF = 2.993e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.214E+008  hours   (3.006E+007 days)
    Half-Life from Model Lake : 7.869E+009  hours   (3.279E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000905        42.5         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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