ChemSpider 2D Image | 3-[(2-Ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide | C15H16N2O5

3-[(2-Ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID10029885

More details:

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

3-[(2-Ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamid [German] [ACD/IUPAC Name]
3-[(2-Ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide [ACD/IUPAC Name]
3-[(2-Éthoxy-3,4-dioxo-1-cyclobutén-1-yl)amino]-2-hydroxy-N,N-diméthylbenzamide [French] [ACD/IUPAC Name]
3-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
Benzamide, 3-[(2-ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethyl- [ACD/Index Name]
[464913-33-5] [RN]
3-((2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino)-2-hydroxy-N,N-dimethylbenzamide
3-(2-ethoxy-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
3-???((2-???ethoxy-???3,???4-???dioxocyclobut-???1-???en-???1-???yl)???amino)???-???2-???hydroxy-???n,???n-???dimethylbenzamide
3-[(2-ethoxy-3,4-dioxo-1-cyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethyl- Benzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 257.6±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.41
    ACD/KOC (pH 5.5): 44.36
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.05
    Polar Surface Area: 96 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 62.7±5.0 dyne/cm
    Molar Volume: 219.9±5.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.28E-009 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):  3699
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1914e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3475
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  1.1E-006 Pa (8.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7128 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.29
      Log Koc:  1.328 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.729E+013  hours   (3.637E+012 days)
    Half-Life from Model Lake : 9.523E+014  hours   (3.968E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.33e-008       2.82         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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