ChemSpider 2D Image | Diethyl [(1E)-1-(4-nitrophenyl)-3-oxo-1-buten-2-yl]phosphonate | C14H18NO6P

Diethyl [(1E)-1-(4-nitrophenyl)-3-oxo-1-buten-2-yl]phosphonate

  • Molecular FormulaC14H18NO6P
  • Average mass327.270 Da
  • Monoisotopic mass327.087158 Da
  • ChemSpider ID8719559

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E)-1-(4-Nitrophényl)-3-oxo-1-butén-2-yl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [(1E)-1-(4-nitrophenyl)-3-oxo-1-buten-2-yl]phosphonate [ACD/IUPAC Name]
Diethyl-[(1E)-1-(4-nitrophenyl)-3-oxo-1-buten-2-yl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(1E)-1-[(4-nitrophenyl)methylene]-2-oxopropyl]-, 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: 465.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.1±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.38
ACD/KOC (pH 5.5): 268.73
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.38
ACD/KOC (pH 7.4): 268.73
Polar Surface Area: 108 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 258.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  39.35
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1004.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2935
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4119
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  3.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1697 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.99
      Log Koc:  1.362 

 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 = 1.052 (BCF = 11.28)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+009  hours   (1.279E+008 days)
    Half-Life from Model Lake : 3.349E+010  hours   (1.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       4.98e-006       1.51         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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