ChemSpider 2D Image | Edifenphos | C14H15O2PS2

Edifenphos

  • Molecular FormulaC14H15O2PS2
  • Average mass310.371 Da
  • Monoisotopic mass310.025116 Da
  • ChemSpider ID26320

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

17109-49-8 [RN]
241-178-1 [EINECS]
770M9U0F8Q
Dithiophosphate de O-éthyle et de S,S-diphényle [French]
Edifenphos [Wiki]
O-Ethyl S,S-diphenyl phosphorodithioate [ACD/IUPAC Name]
O-Ethyl-S,S-diphenyldithiophosphat [German]
O-Ethyl-S,S-diphenylphosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O-éthyle et de S,S-diphényle [French] [ACD/IUPAC Name]
Phosphorodithioic Acid O-Ethyl S,S-Diphenyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45467_RIEDEL [DBID]
BAY 78418 [DBID]
Bayer 78418 [DBID]
BRN 1988797 [DBID]
C14436 [DBID]
Caswell No. 434B [DBID]
EPA Pesticide Chemical Code 434300 [DBID]
HSDB 6623 [DBID]
PS2066_SUPELCO [DBID]
SRA 7847 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organic thiophosphate that is the <element>O</element>-ethyl-<element>S</element>,<element>S</element>-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on ric e including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. ChEBI CHEBI:34735
  • Gas Chromatography
    • Retention Index (Kovats):

      2330 (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: 17109498; 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
    • Retention Index (Normal Alkane):

      2295.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 17109498; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2277.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 17109498; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2329.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 17109498; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      2359 (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: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 17109498; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri
      2356 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 17109498; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2320.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 17109498; 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
      2330 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 17109498; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      2325.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 17109498; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) 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: 430.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 214.0±24.0 °C
Index of Refraction: 1.618
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 588.34
ACD/KOC (pH 5.5): 3342.74
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 588.34
ACD/KOC (pH 7.4): 3342.74
Polar Surface Area: 87 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 243.3±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) =  3.61
    Log Kow (Exper. database match) =  3.48
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  154 @ 0.01 mm Hg deg C
    VP  (exp database):  2.70E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.39
       log Kow used: 3.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  56 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.217 mg/L
    Wat Sol (Exper. database match) =  56.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.60E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (exp database)
  Log Kaw used:  -7.508  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1699
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7916
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 10.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.0239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4557 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.9
      Log Koc:  2.646 

 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 = 1.980 (BCF = 95.41)
       log Kow used: 3.48 (expkow database)

 Volatilization from Water:
    Henry LC:  7.6E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.357E+006  hours   (5.655E+004 days)
    Half-Life from Model Lake : 1.481E+007  hours   (6.169E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00603         5.77         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.815           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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