ChemSpider 2D Image | Ethyl 3-[(dibutoxyphosphoryl)oxy]-2-butenoate | C14H27O6P

Ethyl 3-[(dibutoxyphosphoryl)oxy]-2-butenoate

  • Molecular FormulaC14H27O6P
  • Average mass322.334 Da
  • Monoisotopic mass322.154510 Da
  • ChemSpider ID4310977

More details:

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

2-Butenoic acid, 3-[(dibutoxyphosphinyl)oxy]-, ethyl ester [ACD/Index Name]
3-[(Dibutoxyphosphoryl)oxy]-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(dibutoxyphosphoryl)oxy]-2-butenoate [ACD/IUPAC Name]
Ethyl-3-[(dibutoxyphosphoryl)oxy]-2-butenoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 362.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 186.7±46.0 °C
Index of Refraction: 1.451
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.99
ACD/KOC (pH 5.5): 1505.17
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.99
ACD/KOC (pH 7.4): 1505.17
Polar Surface Area: 81 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 299.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  16.78
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -5.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2991
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3775  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6151  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6054
   Biowin6 (MITI Non-Linear Model):   0.4774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6896
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.000337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7726 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+004
      Log Koc:  4.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.984 (BCF = 9.64)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+004  hours   (1548 days)
    Half-Life from Model Lake : 4.054E+005  hours   (1.689E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.29            2.69         1000       
   Water     24.6            208          1000       
   Soil      74.7            416          1000       
   Sediment  0.433           1.87e+003    0          
     Persistence Time: 324 hr

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