ChemSpider 2D Image | Diethyl (1-ethoxyvinyl)phosphonate | C8H17O4P

Diethyl (1-ethoxyvinyl)phosphonate

  • Molecular FormulaC8H17O4P
  • Average mass208.192 Da
  • Monoisotopic mass208.086441 Da
  • ChemSpider ID2064262

More details:

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

(1-Éthoxyvinyl)phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (1-ethoxyvinyl)phosphonate [ACD/IUPAC Name]
Diethyl-(1-ethoxyvinyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(1-ethoxyethenyl)-, diethyl ester [ACD/Index Name]
17056-16-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 123.1±45.4 °C
Index of Refraction: 1.425
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.25
ACD/KOC (pH 5.5): 157.60
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 157.60
Polar Surface Area: 55 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 198.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.391e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5789e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -4.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3011
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2710
 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):  1.88 Pa (0.0141 mm Hg)
  Log Koa (Koawin est  ): 5.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-006 
       Octanol/air (Koa) model:  3.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-005 
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  2.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6220 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148
      Log Koc:  2.170 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1489  hours   (62.03 days)
    Half-Life from Model Lake : 1.636E+004  hours   (681.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           2.14         1000       
   Water     53              900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 566 hr

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