ChemSpider 2D Image | O-(6-Ethoxy-3-pyridazinyl) O,O-diethyl phosphorothioate | C10H17N2O4PS

O-(6-Ethoxy-3-pyridazinyl) O,O-diethyl phosphorothioate

  • Molecular FormulaC10H17N2O4PS
  • Average mass292.292 Da
  • Monoisotopic mass292.064667 Da
  • ChemSpider ID171653

More details:

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

O-(6-Ethoxy-3-pyridazinyl) O,O-diethyl phosphorothioate [ACD/IUPAC Name]
O-(6-Ethoxy-3-pyridazinyl)-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O-(6-éthoxy-3-pyridazinyle) et de O,O-diéthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O-(6-ethoxy-3-pyridazinyl) O,O-diethyl ester [ACD/Index Name]
53667-60-0 [RN]
O,O-Diethyl O-(6-ethoxy-3-pyridazinyl) phosphorothioate
Phosphorothioic acid, O,O-diethyl O-(6-ethoxy-3-pyridazinyl) ester

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

BRN 0809356 [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: 399.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 195.6±30.7 °C
Index of Refraction: 1.525
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.53
ACD/KOC (pH 5.5): 805.18
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.53
ACD/KOC (pH 7.4): 805.19
Polar Surface Area: 105 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 234.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  46.58
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1132.5 mg/L

 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 :   2.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0542
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3584
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1895
 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):  0.00109 Pa (8.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0908 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6651 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.5
      Log Koc:  2.341 

 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 = 1.523 (BCF = 33.36)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.5E+004  hours   (1458 days)
    Half-Life from Model Lake :  3.82E+005  hours   (1.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0788          2.58         1000       
   Water     17.8            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.319           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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