ChemSpider 2D Image | 4-{(1E)-2-[(2-Methoxyethoxy)carbonyl]-3-oxo-1-buten-1-yl}-2-nitrophenolate | C14H14NO7

4-{(1E)-2-[(2-Methoxyethoxy)carbonyl]-3-oxo-1-buten-1-yl}-2-nitrophenolate

  • Molecular FormulaC14H14NO7
  • Average mass308.264 Da
  • Monoisotopic mass308.077576 Da
  • ChemSpider ID7151368

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-{(1E)-2-[(2-Methoxyethoxy)carbonyl]-3-oxo-1-buten-1-yl}-2-nitrophenolat [German] [ACD/IUPAC Name]
4-{(1E)-2-[(2-Methoxyethoxy)carbonyl]-3-oxo-1-buten-1-yl}-2-nitrophenolate [ACD/IUPAC Name]
4-{(1E)-2-[(2-Méthoxyéthoxy)carbonyl]-3-oxo-1-butén-1-yl}-2-nitrophénolate [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(4-hydroxy-3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethyl ester, ion(1-), (2E)- [ACD/Index Name]

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

ZINC07744703 [DBID]

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

Density:
Boiling Point: 438.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 218.7±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 8.99
ACD/KOC (pH 5.5): 144.51
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-007 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):  882.8
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  778.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -11.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2447
   Biowin2 (Non-Linear Model)     :   0.0581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2415
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  3.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2070 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.115 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.93
      Log Koc:  1.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.913)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+010  hours   (1.212E+009 days)
    Half-Life from Model Lake : 3.173E+011  hours   (1.322E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.22e-006       2.73         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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