ChemSpider 2D Image | Ethyl (2E)-3-[(diethoxyphosphorothioyl)oxy]-2-butenoate | C10H19O5PS

Ethyl (2E)-3-[(diethoxyphosphorothioyl)oxy]-2-butenoate

  • Molecular FormulaC10H19O5PS
  • Average mass282.294 Da
  • Monoisotopic mass282.069092 Da
  • ChemSpider ID4945074

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(Diéthoxyphosphorothioyl)oxy]-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 3-[(diethoxyphosphinothioyl)oxy]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-[(diethoxyphosphorothioyl)oxy]-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-3-[(diethoxyphosphorothioyl)oxy]-2-butenoat [German] [ACD/IUPAC Name]
128606-47-3 [RN]
2-Butenoic acid, 3-((diethoxyphosphinothioyl)oxy)-, ethyl ester
2-Butenoic acid, 3-(diethoxyphosphinothioyl)ethyl ester
57113-20-9 [RN]
Ethyl (E)-3-diethoxyphosphinothioyloxybut-2-enoate
RPR 5
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 311.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 142.0±28.4 °C
Index of Refraction: 1.486
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.67
ACD/KOC (pH 5.5): 561.51
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.67
ACD/KOC (pH 7.4): 561.51
Polar Surface Area: 96 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 241.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000462  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.54
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1013
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8693  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5268
   Biowin6 (MITI Non-Linear Model):   0.3424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2211
 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):  0.0616 Pa (0.000462 mm Hg)
  Log Koa (Koawin est  ): 6.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-005 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8412 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 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): 0.00282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.4
      Log Koc:  2.289 

 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 = 1.611 (BCF = 40.8)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.4  hours   (9.807 days)
    Half-Life from Model Lake :       2709  hours   (112.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.91  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             1.91         1000       
   Water     25.4            360          1000       
   Soil      74              720          1000       
   Sediment  0.424           3.24e+003    0          
     Persistence Time: 454 hr

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