ChemSpider 2D Image | Anilofos | C13H19ClNO3PS2

Anilofos

  • Molecular FormulaC13H19ClNO3PS2
  • Average mass367.852 Da
  • Monoisotopic mass367.023254 Da
  • ChemSpider ID82790

More details:






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

2395778
264-756-5 [EINECS]
64249-01-0 [RN]
71W48U40S6
Anilofos [BSI] [ISO]
aniloguard
Dithiophosphate de S-{2-[(4-chlorophényl)(isopropyl)amino]-2-oxoéthyle} et de O,O-diméthyle
MFCD01311803
Phosphorodithioate de S-{2-[(4-chlorophényl)(isopropyl)amino]-2-oxoéthyle} et de O,O-diméthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, S-[2-[(4-chlorophenyl)(1-methylethyl)amino]-2-oxoethyl] O,O-dimethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37876_RIEDEL [DBID]
BRN 2395778 [DBID]
HOE 30374 [DBID]
HOE 574 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2512 (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: 64249010; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 779.56
ACD/KOC (pH 5.5): 4088.70
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.56
ACD/KOC (pH 7.4): 4088.71
Polar Surface Area: 106 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 278.1±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) =  3.45
    Log Kow (Exper. database match) =  3.81
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-007  (Modified Grain method)
    MP  (exp database):  51 deg C
    Subcooled liquid VP: 9.02E-007 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):  2.692
       log Kow used: 3.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  13.6 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.63 mg/L
    Wat Sol (Exper. database match) =  13.60
       Exper. Ref:  SHIU,WY ET AL. (1990)

 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 :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (exp database)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0614
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4469
 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 (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8501 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  744.8
      Log Koc:  2.872 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 3.81 (expkow database)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.908E+006  hours   (3.295E+005 days)
    Half-Life from Model Lake : 8.627E+007  hours   (3.595E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00146         3.03         1000       
   Water     11.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.7             8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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