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ChemSpider 2D Image | 2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamide | C19H25NO4

2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamide

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID1684003

More details:






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

2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamide [ACD/IUPAC Name]
2-[(4-Butyl-2-oxo-2H-chromén-7-yl)oxy]-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-butyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N,N-diethyl- [ACD/Index Name]
2-(4-butyl-2-keto-chromen-7-yl)oxy-N,N-diethyl-acetamide
2-(4-Butyl-2-oxo-2H-chromen-7-yloxy)-N,N-diethyl-acetamide
2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
2-(4-butyl-2-oxochromen-7-yloxy)-N,N-diethylacetamide
431074-44-1 [RN]
MFCD03029584

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

MLS000111616 [DBID]
SMR000107538 [DBID]
ZINC02902357 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 256.48
    ACD/KOC (pH 5.5): 1845.06
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 256.48
    ACD/KOC (pH 7.4): 1845.06
    Polar Surface Area: 56 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 296.6±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) =  3.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
        Subcooled liquid VP: 8.29E-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):  12.69
           log Kow used: 3.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.2775 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.811E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.28  (KowWin est)
      Log Kaw used:  -9.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.529
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2144
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1502  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7203
       Biowin6 (MITI Non-Linear Model):   0.6541
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1422
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.11E-005 Pa (8.29E-008 mm Hg)
      Log Koa (Koawin est  ): 12.529
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.271 
           Octanol/air (Koa) model:  0.83 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.907 
           Mackay model           :  0.956 
           Octanol/air (Koa) model:  0.985 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.4100 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.557 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5899
          Log Koc:  3.771 
    
     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 = 1.825 (BCF = 66.81)
           log Kow used: 3.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.724E+007  hours   (3.218E+006 days)
        Half-Life from Model Lake : 8.426E+008  hours   (3.511E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.91  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.76  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       0.00346         1.22         1000       
       Water     16.6            360          1000       
       Soil      82.9            720          1000       
       Sediment  0.475           3.24e+003    0          
         Persistence Time: 766 hr
    
    
    
    
                        

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