ChemSpider 2D Image | 4-(Methylthio)phenyl dipropyl phosphate | C13H21O4PS

4-(Methylthio)phenyl dipropyl phosphate

  • Molecular FormulaC13H21O4PS
  • Average mass304.342 Da
  • Monoisotopic mass304.089813 Da
  • ChemSpider ID22177

More details:






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

4-(Methylsulfanyl)phenyl dipropyl phosphate [ACD/IUPAC Name]
4-(Methylsulfanyl)phenyl-dipropylphosphat [German] [ACD/IUPAC Name]
4-(Methylthio)phenyl dipropyl phosphate
7292-16-2 [RN]
Phosphate de 4-(méthylsulfanyl)phényle et de dipropyle [French] [ACD/IUPAC Name]
Phosphoric acid, 4-(methylthio)phenyl dipropyl ester [ACD/Index Name]
Phosphoric acid, 4-(methylthio)phenyl dipropyl ester (9CI)
Propafos [French]
(4-methylsulfanylphenyl) dipropyl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NK 1158 [DBID]
BRN 2990614 [DBID]
HSDB 7134 [DBID]
NK-1158 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2047 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 7292162; 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
      2045 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7292162; 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
      2070 (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: 7292162; 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
      2075 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 7292162; 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
      3021 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7292162; Active phase: Carbowax 20M; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 173.8±25.7 °C
Index of Refraction: 1.513
Molar Refractivity: 79.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.26
ACD/KOC (pH 5.5): 1681.38
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.26
ACD/KOC (pH 7.4): 1681.38
Polar Surface Area: 80 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 263.1±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) =  3.73
    Log Kow (Exper. database match) =  3.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  176 @ 0.85 mm Hg deg C
    VP  (exp database):  9.00E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.503
       log Kow used: 3.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  125 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.622 mg/L
    Wat Sol (Exper. database match) =  125.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.88E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (exp database)
  Log Kaw used:  -5.929  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8466
 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):  0.00012 Pa (9E-007 mm Hg)
  Log Koa (Koawin est  ): 9.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.000975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.0724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0280 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.8
      Log Koc:  2.601 

 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 = 1.346 (BCF = 22.18)
       log Kow used: 3.67 (expkow database)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.547E+004  hours   (1478 days)
    Half-Life from Model Lake : 3.871E+005  hours   (1.613E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0967          4.28         1000       
   Water     14.8            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  1.6             8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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