ChemSpider 2D Image | S-[2-(Diisopropylamino)ethyl] O-ethyl ethylphosphonothioate | C12H28NO2PS

S-[2-(Diisopropylamino)ethyl] O-ethyl ethylphosphonothioate

  • Molecular FormulaC12H28NO2PS
  • Average mass281.395 Da
  • Monoisotopic mass281.157837 Da
  • ChemSpider ID500042

More details:






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

Éthylphosphonothioate de S-[2-(diisopropylamino)éthyle] et de O-éthyle [French] [ACD/IUPAC Name]
Phosphonothioic acid, P-ethyl-, S-[2-[bis(1-methylethyl)amino]ethyl] O-ethyl ester [ACD/Index Name]
S-[2-(Diisopropylamino)ethyl] O-ethyl ethylphosphonothioate [ACD/IUPAC Name]
S-[2-(Diisopropylamino)ethyl]-O-ethyl-ethylphosphonothioat [German] [ACD/IUPAC Name]
o-Ethyl S-2-(diisopropylamino)ethyl ethylphosphonothiolate
O-Ethyl S-2-diisopropylaminoethyl ethylphosphonothiolate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.5±28.4 °C
Index of Refraction: 1.470
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.39
Polar Surface Area: 65 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 279.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00017  (Modified Grain method)
    Subcooled liquid VP: 0.000314 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):  1055
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4083
   Biowin2 (Non-Linear Model)     :   0.0388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1111
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9439
 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):  0.0419 Pa (0.000314 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00258 
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.4035 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1272
      Log Koc:  3.104 

 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 = 1.267 (BCF = 18.49)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+005  hours   (1.657E+004 days)
    Half-Life from Model Lake : 4.338E+006  hours   (1.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.0162          1.63         1000       
   Water     17              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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