ChemSpider 2D Image | 1,1,3,3-Tetraethyldiphosphoxane 1,3-dioxide | C8H20O3P2

1,1,3,3-Tetraethyldiphosphoxane 1,3-dioxide

  • Molecular FormulaC8H20O3P2
  • Average mass226.190 Da
  • Monoisotopic mass226.088760 Da
  • ChemSpider ID74009

More details:






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

1,1,3,3-Tetraethyldiphosphoxan-1,3-dioxid [German] [ACD/IUPAC Name]
1,1,3,3-Tetraethyldiphosphoxane 1,3-dioxide [ACD/IUPAC Name]
1,3-Dioxyde de 1,1,3,3-tétraéthyldiphosphoxane [French] [ACD/IUPAC Name]
Phosphorane, 1,1'-oxybis[1,1-diethyl-, dioxide [ACD/Index Name]
1-[diethylphosphoryloxy(ethyl)phosphoryl]ethane
4-04-00-03477 [Beilstein]
7495-97-8 [RN]
Diethylphosphinic acid anhydride
Phosphinic acid, diethyl-, anhydride
WLN: OP2&2&OPO&2&2

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

BRN 1778175 [DBID]
NSC 407797 [DBID]
NSC407797 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 138.7±42.9 °C
Index of Refraction: 1.421
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.76
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.76
Polar Surface Area: 63 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 215.2±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00165 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):  1.159e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6399
   Biowin2 (Non-Linear Model)     :   0.4494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 5.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4051 E-12 cm3/molecule-sec
      Half-Life =     2.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6247  hours   (260.3 days)
    Half-Life from Model Lake : 6.827E+004  hours   (2845 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            58.3         1000       
   Water     47.7            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 766 hr




                    

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