ChemSpider 2D Image | Volfazo | C14H19O6P

Volfazo

  • Molecular FormulaC14H19O6P
  • Average mass314.271 Da
  • Monoisotopic mass314.091919 Da
  • ChemSpider ID4522061
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[(Diméthoxyphosphoryl)oxy]-2-buténoate de 1-phényléthyle [French] [ACD/IUPAC Name]
(E)-3-[(Dimethoxyphosphinyl)oxy]-2-butenoic Acid 1-Phenylethyl Ester
1-Phenylethyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate [ACD/IUPAC Name]
1-Phenylethyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate
1-Phenylethyl-(2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoat [German] [ACD/IUPAC Name]
1-Phenylethyl-(2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoat
231-720-5 [EINECS]
2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (E)-
3-Hydroxycrotonic Acid a-Methylbenzyl Ester Dimethyl Phosphate
More...

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

ENT 24717 [DBID]
Caswell No. 378 [DBID]
ENT 24,717 [DBID]
ENT-24717 [DBID]
EPA Pesticide Chemical Code 058801 [DBID]
HSDB 1592 [DBID]
OMS 239 [DBID]
SD 4294 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2032 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 7700176; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7700176; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2049.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 7700176; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2061.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 7700176; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2031.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 7700176; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri
      2056.4 (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: 7700176; 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
      2056.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 7700176; 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
      2082.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 7700176; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2063.1 (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: 7700176; 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
      2084.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 7700176; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2055.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 7700176; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography -- silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 365.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 188.5±46.0 °C
Index of Refraction: 1.502
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.87
ACD/KOC (pH 5.5): 460.30
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 460.30
Polar Surface Area: 81 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 262.2±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) =  1.89
    Log Kow (Exper. database match) =  3.30
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-006  (Modified Grain method)
    BP  (exp database):  135 @ 0.03 mm Hg deg C
    VP  (exp database):  1.40E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 5.38E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.39
       log Kow used: 3.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (20 deg C)
        Exper. Ref:  BUDAVARI,S (1989); ROOM TEMP.

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4864.4 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  BUDAVARI,S (1989); ROOM TEMP.

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.79E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (exp database)
  Log Kaw used:  -6.626  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2141
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8206  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9173
 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):  0.00717 Pa (5.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0242 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.05
      Log Koc:  1.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.220E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.531  years  
  Kb Half-Life at pH 7:      35.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.061 (BCF = 11.51)
       log Kow used: 3.30 (expkow database)

 Volatilization from Water:
    Henry LC:  5.79E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.793E+005  hours   (7469 days)
    Half-Life from Model Lake : 1.956E+006  hours   (8.149E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.085           4.7          1000       
   Water     18              360          1000       
   Soil      81.4            720          1000       
   Sediment  0.534           3.24e+003    0          
     Persistence Time: 693 hr




                    

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