ChemSpider 2D Image | CYANOFENPHOS | C15H14NO2PS

CYANOFENPHOS

  • Molecular FormulaC15H14NO2PS
  • Average mass303.316 Da
  • Monoisotopic mass303.048279 Da
  • ChemSpider ID23911

More details:






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

Cyanophenphos
13067-93-1 [RN]
200-835-2 [EINECS]
CYANOFENPHOS
Experimental insecticide S 4087
MFCD00055313
Monsanto CP 19699
O-(4-Cyanophenyl) O-ethyl phenylphosphonothioate [ACD/IUPAC Name]
O-(4-Cyanphenyl)-O-ethyl-phenylphosphonothioat [German] [ACD/IUPAC Name]
Phénylphosphonothioate de O-(4-cyanophényle) et de O-éthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2945855 [DBID]
B 10094 [DBID]
ENT 25832 [DBID]
ENT 25832-a [DBID]
AI3-25832 [DBID]
B-10094 [DBID]
BRN 2945855 [DBID]
CP 19699 [DBID]
ENT 25,832 [DBID]
ENT 25,832-a [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2268 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Start T: 210 C; CAS no: 13067931; Active phase: SE-30; Carrier gas: N2; Substrate: AW-DMCS; Data type: Kovats RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2243 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13067931; 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
      2245 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 13067931; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
      2260 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 13067931; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
    • Retention Index (Linear):

      2236 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 13067931; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      2252 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Heat rate: 2 K/min; Start T: 80 C; End T: 220 C; CAS no: 13067931; Active phase: OV-1; Carrier gas: N2; Substrate: AW-DMCS; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±29.3 °C
Index of Refraction: 1.606
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 755.10
ACD/KOC (pH 5.5): 3996.49
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.10
ACD/KOC (pH 7.4): 3996.49
Polar Surface Area: 84 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 239.2±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) =  4.20
    Log Kow (Exper. database match) =  4.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    MP  (exp database):  83 deg C
    Subcooled liquid VP: 4.34E-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):  1.384
       log Kow used: 4.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67516 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (exp database)
  Log Kaw used:  -5.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0382
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1418
 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):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9023 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6062
      Log Koc:  3.783 

 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 = 2.603 (BCF = 401.1)
       log Kow used: 4.29 (expkow database)

 Volatilization from Water:
    Henry LC:  7.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+004  hours   (606.2 days)
    Half-Life from Model Lake : 1.589E+005  hours   (6619 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.108           3.43         1000       
   Water     15              900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.93            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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