ChemSpider 2D Image | S-[2-(Diisopropylamino)ethyl] hydrogen methylphosphonothioate | C9H22NO2PS

S-[2-(Diisopropylamino)ethyl] hydrogen methylphosphonothioate

  • Molecular FormulaC9H22NO2PS
  • Average mass239.315 Da
  • Monoisotopic mass239.110886 Da
  • ChemSpider ID46845

More details:






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

Hydrogénométhylphosphonothioate de S-[2-(diisopropylamino)éthyle] [French] [ACD/IUPAC Name]
Phosphonothioic acid, P-methyl-, S-[2-[bis(1-methylethyl)amino]ethyl] ester [ACD/Index Name]
S-[2-(Diisopropylamino)ethyl] hydrogen methylphosphonothioate [ACD/IUPAC Name]
S-[2-(Diisopropylamino)ethyl]-hydrogenmethylphosphonothioat [German] [ACD/IUPAC Name]
73207-98-4 [RN]
Compound A4
Diisopropylaminoethyl methyl thiolophosphonate
Methylphosphonothioic acid, S-[2-(diisopropylamino)ethyl] ester
Phosphonothioic acid, methyl-, S-(2-(bis(1-methylethyl)amino)ethyl) ester
S-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL) METHYL PHO*

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.9±6.0 kJ/mol
Flash Point: 153.1±28.4 °C
Index of Refraction: 1.490
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 220.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-006  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  1.399e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3132e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -9.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4284
   Biowin2 (Non-Linear Model)     :   0.0683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0851
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9164
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2639 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.7
      Log Koc:  2.242 

 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 = 0.468 (BCF = 2.935)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+008  hours   (8.616E+006 days)
    Half-Life from Model Lake : 2.256E+009  hours   (9.4E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.4e-005        1.87         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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