ChemSpider 2D Image | zytron | C10H14Cl2NO2PS

zytron

  • Molecular FormulaC10H14Cl2NO2PS
  • Average mass314.168 Da
  • Monoisotopic mass312.985992 Da
  • ChemSpider ID8940

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

299-85-4 [RN]
IK51552IFH
Isopropylphosphoramidothioate de O-(2,4-dichlorophényle) et de O-méthyle [French] [ACD/IUPAC Name]
Isopropylphosphoramidothioic Acid O-2,4-(Dichlorophenyl) O-Methyl Ester
O-(2,4-Dichlorophenyl) O-methyl isopropylphosphoramidothioate [ACD/IUPAC Name]
O-(2,4-DICHLOROPHENYL)-O-METHYL-ISOPROPYLPHOSPHORAMIDOTHIOATE
O-(2,4-Dichlorphenyl)-O-methyl-isopropylphosphoramidothioat [German] [ACD/IUPAC Name]
Phosphoramidothioic acid, N-(1-methylethyl)-, O-(2,4-dichlorophenyl) O-methyl ester [ACD/Index Name]
UNII:IK51552IFH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25647 [DBID]
BRN 2143189 [DBID]
Caswell No. 323 [DBID]
Dow 1329 [DBID]
Dowco 118 [DBID]
ENT 25647 [DBID]
EPA Pesticide Chemical Code 028401 [DBID]
K 22023 [DBID]
OMS 115 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1942 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 299854; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1969 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 299854; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1929.7 (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: 299854; 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
      1931.9 (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: 299854; 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
      1935.8 (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: 299854; 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
      1949 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 299854; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 168.8±30.7 °C
Index of Refraction: 1.562
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1529.38
ACD/KOC (pH 5.5): 6623.31
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1529.38
ACD/KOC (pH 7.4): 6623.31
Polar Surface Area: 72 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 234.4±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) =  4.71
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-005  (Modified Grain method)
    MP  (exp database):  51.4 deg C
    Subcooled liquid VP: 9.54E-005 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):  2.157
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4316 mg/L
    Wat Sol (Exper. database match) =  5.00
       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 :   5.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2331
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0917  (months      )
   Biowin4 (Primary Survey Model) :   3.0638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2350
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6593
 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):  0.0127 Pa (9.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00845 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.8733 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2601
      Log Koc:  3.415 

 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 = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  5.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1810  hours   (75.41 days)
    Half-Life from Model Lake : 1.989E+004  hours   (828.8 days)

 Removal In Wastewater Treatment:
    Total removal:              45.28  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0276          1.02         1000       
   Water     12.6            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  7.78            1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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