ChemSpider 2D Image | S-[2-(Diisopropylamino)ethyl] O-ethyl O-methyl phosphorothioate | C11H26NO3PS

S-[2-(Diisopropylamino)ethyl] O-ethyl O-methyl phosphorothioate

  • Molecular FormulaC11H26NO3PS
  • Average mass283.368 Da
  • Monoisotopic mass283.137085 Da
  • ChemSpider ID119644

More details:

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

Phosphorothioate de S-[2-(diisopropylamino)éthyle] et de O-éthyle et de O-méthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, S-(2-(bis(1-methylethyl)amino)ethyl) O-ethyl O-methyl ester
Phosphorothioic acid, S-[2-[bis(1-methylethyl)amino]ethyl] O-ethyl O-methyl ester [ACD/Index Name]
S-(2-(Bis(1-methylethyl)amino)ethyl) O-ethyl O-methyl phosphorothioate
S-[2-(Diisopropylamino)ethyl] O-ethyl O-methyl phosphorothioate [ACD/IUPAC Name]
S-[2-(Diisopropylamino)ethyl]-O-ethyl-O-methylphosphorothioat [German] [ACD/IUPAC Name]
87046-69-3 [RN]
EDAMP
O-Ethyl-S(2)-diisopropylaminoethylmethyl phosphorothiolate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.7±28.4 °C
Index of Refraction: 1.470
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 74 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 269.0±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  2786
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40134 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 :   3.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4429
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 9.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0902 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (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 = 0.876 (BCF = 7.524)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.657E+006  hours   (1.107E+005 days)
    Half-Life from Model Lake : 2.898E+007  hours   (1.208E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00338         1.61         1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0919          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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