ChemSpider 2D Image | (4Z)-4-[(Dimethylamino)methylene]-5-oxo-4,5-dihydro-2-furancarbaldehyde | C8H9NO3

(4Z)-4-[(Dimethylamino)methylene]-5-oxo-4,5-dihydro-2-furancarbaldehyde

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID798485

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(Dimethylamino)methylen]-5-oxo-4,5-dihydro-2-furancarbaldehyd [German] [ACD/IUPAC Name]
(4Z)-4-[(Dimethylamino)methylene]-5-oxo-4,5-dihydro-2-furancarbaldehyde [ACD/IUPAC Name]
(4Z)-4-[(Diméthylamino)méthylène]-5-oxo-4,5-dihydro-2-furanecarbaldéhyde [French] [ACD/IUPAC Name]
(4Z)-4-[(Dimethylamino)methylene]-5-oxo-4,5-dihydrofuran-2-carbaldehyde
2-Furancarboxaldehyde, 4-[(dimethylamino)methylene]-4,5-dihydro-5-oxo-, (4Z)- [ACD/Index Name]
(4Z)-4-(dimethylaminomethylidene)-5-oxofuran-2-carbaldehyde
(4Z)-4-[(dimethylamino)methylidene]-5-oxo-4,5-dihydrofuran-2-carbaldehyde
166769-00-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 259.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.0±27.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 45.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.39
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.55
    Polar Surface Area: 47 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 84.9±3.0 dyne/cm
    Molar Volume: 115.1±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000419  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  1e+006
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.216E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8983
   Biowin6 (MITI Non-Linear Model):   0.8953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2505
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 5.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  5.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  4.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9716 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.129600 E-17 cm3/molecule-sec
      Half-Life =     8.843 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.779E+005  hours   (2.408E+004 days)
    Half-Life from Model Lake : 6.304E+006  hours   (2.627E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0169          2.44         1000       
   Water     47.1            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 921 hr

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