ChemSpider 2D Image | (2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl dimethylcarbamate | C19H15NO6

(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl dimethylcarbamate

  • Molecular FormulaC19H15NO6
  • Average mass353.326 Da
  • Monoisotopic mass353.089935 Da
  • ChemSpider ID1402264
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(1,3-Benzodioxol-5-ylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl dimethylcarbamate [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl ester [ACD/Index Name]
Diméthylcarbamate de (2Z)-2-(1,3-benzodioxol-5-ylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl dimethylcarbamate
(2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
(Z)-2-(benzo[d][1,3]dioxol-5-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl dimethylcarbamate
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
[2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-3-oxobenzo[3,4-b]furan-6-yloxy]-N,N-dimethylcarboxamide
859659-33-9 [RN]
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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: 542.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.7±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.91
    ACD/KOC (pH 5.5): 643.74
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.91
    ACD/KOC (pH 7.4): 643.74
    Polar Surface Area: 74 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 246.4±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) =  1.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
        Subcooled liquid VP: 1.23E-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):  180.6
           log Kow used: 1.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  182.45 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.08E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.479E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.77  (KowWin est)
      Log Kaw used:  -10.355  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.125
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1029
       Biowin2 (Non-Linear Model)     :   0.0023
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0034
       Biowin6 (MITI Non-Linear Model):   0.0103
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7518
     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):  1.64E-005 Pa (1.23E-007 mm Hg)
      Log Koa (Koawin est  ): 12.125
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.183 
           Octanol/air (Koa) model:  0.327 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.869 
           Mackay model           :  0.936 
           Octanol/air (Koa) model:  0.963 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 258.0921 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.839 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
          Half-Life =     0.133 Days (at 7E11 mol/cm3)
          Half-Life =      3.198 Hrs
       Fraction sorbed to airborne particulates (phi): 0.902 (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]:
      Total Kb for pH > 8 at 25 deg C :  3.061E-005  L/mol-sec
      Kb Half-Life at pH 8:     717.616  years  
      Kb Half-Life at pH 7:    7176.159  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = -0.174 (BCF = 0.67)
           log Kow used: 1.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.019E+009  hours   (4.246E+007 days)
        Half-Life from Model Lake : 1.112E+010  hours   (4.632E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.99  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       0.000118        0.759        1000       
       Water     27.5            900          1000       
       Soil      72.4            1.8e+003     1000       
       Sediment  0.084           8.1e+003     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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