ChemSpider 2D Image | Diethyl [(1E,3E)-3-(hydroxyimino)-1-(2-thienyl)-1-propen-2-yl]phosphonate | C11H16NO4PS

Diethyl [(1E,3E)-3-(hydroxyimino)-1-(2-thienyl)-1-propen-2-yl]phosphonate

  • Molecular FormulaC11H16NO4PS
  • Average mass289.288 Da
  • Monoisotopic mass289.053772 Da
  • ChemSpider ID8692919

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E,3E)-3-(Hydroxyimino)-1-(2-thiényl)-1-propén-2-yl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(1E,3E)-3-(hydroxyimino)-1-(2-thienyl)-1-propen-2-yl]phosphonate [ACD/IUPAC Name]
Diethyl-[(1E,3E)-3-(hydroxyimino)-1-(2-thienyl)-1-propen-2-yl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(E)-1-[(E)-(hydroxyimino)methyl]-2-(2-thienyl)ethenyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.6±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.43
ACD/KOC (pH 5.5): 592.24
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.36
ACD/KOC (pH 7.4): 591.42
Polar Surface Area: 106 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 226.7±7.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 5.83E-008 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):  1290
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5876.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.662E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6098
   Biowin2 (Non-Linear Model)     :   0.2499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0687
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2033
 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):  7.77E-006 Pa (5.83E-008 mm Hg)
  Log Koa (Koawin est  ): 10.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.0094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4283 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.4
      Log Koc:  2.349 

 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 = 0.238 (BCF = 1.731)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.395E+007  hours   (3.914E+006 days)
    Half-Life from Model Lake : 1.025E+009  hours   (4.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00201         0.973        1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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