ChemSpider 2D Image | 4-Nitrophenyl diphenylphosphinate | C18H14NO4P

4-Nitrophenyl diphenylphosphinate

  • Molecular FormulaC18H14NO4P
  • Average mass339.282 Da
  • Monoisotopic mass339.066040 Da
  • ChemSpider ID87266

More details:

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

4-Nitrophenyl diphenylphosphinate [ACD/IUPAC Name]
4-Nitrophenyl-diphenylphosphinat [German] [ACD/IUPAC Name]
Diphénylphosphinate de 4-nitrophényle [French] [ACD/IUPAC Name]
Phosphinic acid, diphenyl-, 4-nitrophenyl ester
Phosphinic acid, P,P-diphenyl-, 4-nitrophenyl ester [ACD/Index Name]
10259-20-8 [RN]
1-DIPHENYLPHOSPHORYLOXY-4-NITRO-BENZENE
4-Nitrophenyl-dpp
90844-65-8 [RN]

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

NSC 84362 [DBID]
NSC84362 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 253.6±29.3 °C
Index of Refraction: 1.634
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.57
ACD/KOC (pH 5.5): 2597.34
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.57
ACD/KOC (pH 7.4): 2597.34
Polar Surface Area: 82 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 253.6±5.0 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  3.318
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.252E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.3275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3698
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2776
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3514 E-12 cm3/molecule-sec
      Half-Life =     2.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1896
      Log Koc:  3.278 

 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 = 1.956 (BCF = 90.36)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+008  hours   (7.514E+006 days)
    Half-Life from Model Lake : 1.967E+009  hours   (8.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000335        59           1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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