ChemSpider 2D Image | 2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(tetrahydro-2-furanylmethyl)acetamide | C17H19NO5

2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID2200252

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2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(tetrahydrofuran-2-ylmethyl)acetamide
Acetamide, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]-N-[(OXOLAN-2-YL)METHYL]ACETAMIDE
2-[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]-N-(OXOLAN-2-YLMETHYL)ACETAMIDE
461047-86-9 [RN]
AC1MFWI1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.5±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.93
    ACD/KOC (pH 5.5): 179.99
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.93
    ACD/KOC (pH 7.4): 179.99
    Polar Surface Area: 74 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 253.8±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) =  0.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
        Subcooled liquid VP: 1.31E-008 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):  5755
           log Kow used: 0.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  86222 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.199E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.27  (KowWin est)
      Log Kaw used:  -11.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.551
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2861
       Biowin2 (Non-Linear Model)     :   0.1700
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5665  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8048  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4370
       Biowin6 (MITI Non-Linear Model):   0.1251
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7167
     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):  1.75E-006 Pa (1.31E-008 mm Hg)
      Log Koa (Koawin est  ): 11.551
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.72 
           Octanol/air (Koa) model:  0.0873 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.984 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  0.875 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 273.7567 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.131 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
          Half-Life =     0.123 Days (at 7E11 mol/cm3)
          Half-Life =      2.953 Hrs
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  34.92
          Log Koc:  1.543 
    
     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: 0.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.148E+009  hours   (3.395E+008 days)
        Half-Life from Model Lake : 8.889E+010  hours   (3.704E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.000173        0.712        1000       
       Water     45.2            900          1000       
       Soil      54.7            1.8e+003     1000       
       Sediment  0.0884          8.1e+003     0          
         Persistence Time: 987 hr
    
    
    
    
                        

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