ChemSpider 2D Image | O-[6-(Allyloxy)-3-pyridazinyl] O,O-diethyl phosphorothioate | C11H17N2O4PS

O-[6-(Allyloxy)-3-pyridazinyl] O,O-diethyl phosphorothioate

  • Molecular FormulaC11H17N2O4PS
  • Average mass304.302 Da
  • Monoisotopic mass304.064667 Da
  • ChemSpider ID171633

More details:

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

O-[6-(Allyloxy)-3-pyridazinyl] O,O-diethyl phosphorothioate [ACD/IUPAC Name]
O-[6-(Allyloxy)-3-pyridazinyl]-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O-[6-(allyloxy)-3-pyridazinyle] et de O,O-diéthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-[6-(2-propen-1-yloxy)-3-pyridazinyl] ester [ACD/Index Name]
53605-04-2 [RN]
O,O-Diethyl O-(6-(2-propenyloxy)-3-pyridazinyl) phosphorothioate
Phosphorothioic acid, O,O-diethyl O-(6-(2-propenyloxy)-3-pyridazinyl) ester

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

BRN 0818205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 207.4±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.10
ACD/KOC (pH 5.5): 816.38
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.10
ACD/KOC (pH 7.4): 816.39
Polar Surface Area: 105 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 246.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  19.74
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0485
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3409
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0485
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  0.000369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.0287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4891 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.9
      Log Koc:  2.607 

 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 = 1.796 (BCF = 62.57)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.609E+004  hours   (1504 days)
    Half-Life from Model Lake : 3.939E+005  hours   (1.641E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0622          1.88         1000       
   Water     17              900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.669           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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