ChemSpider 2D Image | O,O-Diethyl S-(3,5,6-trichloro-2-pyridinyl) phosphorothioate | C9H11Cl3NO3PS

O,O-Diethyl S-(3,5,6-trichloro-2-pyridinyl) phosphorothioate

  • Molecular FormulaC9H11Cl3NO3PS
  • Average mass350.586 Da
  • Monoisotopic mass348.926270 Da
  • ChemSpider ID15108121

More details:

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

O,O-Diethyl S-(3,5,6-trichloro-2-pyridinyl) phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl S-(3,5,6-trichloropyridin-2-yl) phosphorothioate
O,O-Diethyl-S-(3,5,6-trichlor-2-pyridinyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diéthyle et de S-(3,5,6-trichloro-2-pyridinyle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl S-(3,5,6-trichloro-2-pyridinyl) ester [ACD/Index Name]
DIETHYL 3,5,6-TRICHLORO-2-PYRIDYL PHOSPHOROTHIONATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 395.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 193.2±30.7 °C
Index of Refraction: 1.560
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 749.04
ACD/KOC (pH 5.5): 3973.47
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 749.04
ACD/KOC (pH 7.4): 3973.47
Polar Surface Area: 84 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 234.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  17.33
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1928
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5947
 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):  0.000985 Pa (7.39E-006 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0991 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6614 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.8
      Log Koc:  2.220 

 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 = 1.599 (BCF = 39.7)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+004  hours   (725.1 days)
    Half-Life from Model Lake :   1.9E+005  hours   (7917 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.053           6.64         1000       
   Water     8.99            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.247           3.89e+004    0          
     Persistence Time: 4.2e+003 hr

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