ChemSpider 2D Image | PARAOXON | C10H14NO6P

PARAOXON

  • Molecular FormulaC10H14NO6P
  • Average mass275.195 Da
  • Monoisotopic mass275.055878 Da
  • ChemSpider ID9026

More details:



Featured data source



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

206-221-0 [EINECS]
311-45-5 [RN]
Diethyl 4-nitrophenyl phosphate [ACD/IUPAC Name]
Diethyl-4-nitrophenylphosphat [German] [ACD/IUPAC Name]
PARAOXON [Wiki]
Phosphate de diéthyle et de 4-nitrophényle [French] [ACD/IUPAC Name]
Phosphoric acid, diethyl 4-nitrophenyl ester [ACD/Index Name]
O,O-diethyl-O-p-nitrophenylphosphoric acid, diethyl-p-nitrophenyl phosphate
146175-90-8 [RN]
More...

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

ENT 16087 [DBID]
36186_RIEDEL [DBID]
AI3-16087 [DBID]
AI3-16951 [DBID]
BRN 1813883 [DBID]
BRN 1915526 [DBID]
c0088 [DBID]
C06606 [DBID]
CCRIS 7780 [DBID]
CHEBI:27827 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cholinergic, miotic, insecticide Zerenex Molecular [ZBioX-0588]
  • Gas Chromatography
    • Retention Index (Kovats):

      1895 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 311455; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gandhe, B.R.; Purnanand; Prasad, R.; Danikhel, R.K.; Shinde, S.K.; Srivastava, R.K.; Batra, B.S.; Rao, K.M., Use of gas chromatographic retention indices for quantitative structure activity relationship studies of dialkyl phenyl phosphates, Pestic. Sci., 29, 1990, 379-385.) NIST Spectra nist ri
      2838 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 311455; Active phase: DB-Wax; Carrier gas: N2; Data type: Kovats RI; Authors: Gandhe, B.R.; Purnanand; Prasad, R.; Danikhel, R.K.; Shinde, S.K.; Srivastava, R.K.; Batra, B.S.; Rao, K.M., Use of gas chromatographic retention indices for quantitative structure activity relationship studies of dialkyl phenyl phosphates, Pestic. Sci., 29, 1990, 379-385.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1876.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 311455; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 311455; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1886.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 311455; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1885.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 311455; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri
      1903.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 311455; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1897.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 311455; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri
      1908.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 311455; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1905.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 311455; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      1887.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 311455; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) 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: 344.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 162.3±25.7 °C
Index of Refraction: 1.514
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 270.29
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.52
ACD/KOC (pH 7.4): 270.29
Polar Surface Area: 100 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 211.7±3.0 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) =  1.97
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    MP  (exp database):  300 deg C
    VP  (exp database):  1.10E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000577 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  141.7
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3640 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1980.9 mg/L
    Wat Sol (Exper. database match) =  3640.00
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.09E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -8.351  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6601
 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):  0.0769 Pa (0.000577 mm Hg)
  Log Koa (Koawin est  ): 10.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-005 
       Octanol/air (Koa) model:  0.00526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0802 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.2
      Log Koc:  1.635 

 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 = 0.045 (BCF = 1.108)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.911E+006  hours   (3.713E+005 days)
    Half-Life from Model Lake : 9.721E+007  hours   (4.05E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00967         6.57         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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