ChemSpider 2D Image | Ethyl 4-nitrophenyl phenylphosphonate | C14H14NO5P

Ethyl 4-nitrophenyl phenylphosphonate

  • Molecular FormulaC14H14NO5P
  • Average mass307.238 Da
  • Monoisotopic mass307.060974 Da
  • ChemSpider ID97089

More details:






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

Ethyl 4-nitrophenyl phenylphosphonate [ACD/IUPAC Name]
Ethyl p-nitrophenyl phenylphosphonate
Ethyl-4-nitrophenyl-phenylphosphonat [German] [ACD/IUPAC Name]
Phénylphosphonate d'éthyle et de 4-nitrophényle [French] [ACD/IUPAC Name]
Phosphonic acid, phenyl-, ethyl 4-nitrophenyl ester, (-)-
Phosphonic acid, phenyl-, ethyl 4-nitrophenyl ester, (+)-
Phosphonic acid, P-phenyl-, ethyl 4-nitrophenyl ester [ACD/Index Name]
2012-00-2 [RN]
4-16-00-01070 [Beilstein]
68887-74-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2949526 [DBID]
CCRIS 7776 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2359 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 2012002; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 436.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 217.6±26.5 °C
Index of Refraction: 1.575
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.28
ACD/KOC (pH 5.5): 615.07
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.28
ACD/KOC (pH 7.4): 615.07
Polar Surface Area: 91 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 233.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  22.11
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.47 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 :   6.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -8.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4243
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2657
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0723
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7158 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.2
      Log Koc:  2.457 

 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 = 1.385 (BCF = 24.25)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+007  hours   (6.908E+005 days)
    Half-Life from Model Lake : 1.809E+008  hours   (7.536E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.000687        11.8         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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