ChemSpider 2D Image | N-Cyclohexyl-N-ethyl-2-[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide | C25H29NO5

N-Cyclohexyl-N-ethyl-2-[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID2220653

More details:






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

Acetamide, N-cyclohexyl-N-ethyl-2-[(8-methoxy-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
N-Cyclohexyl-N-ethyl-2-[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-ethyl-2-[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-N-éthyl-2-[(8-méthoxy-4-méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]acétamide [French] [ACD/IUPAC Name]
MFCD04214338
N-Cyclohexyl-N-ethyl-2-(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yloxy)-acetamide
N-cyclohexyl-N-ethyl-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
N-cyclohexyl-N-ethyl-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yloxy)acetamide

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

ZINC04993871 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.7±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3698.30
    ACD/KOC (pH 5.5): 12461.49
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3698.30
    ACD/KOC (pH 7.4): 12461.49
    Polar Surface Area: 65 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 341.1±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) =  4.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  574.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
        Subcooled liquid VP: 3.45E-010 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):  0.1764
           log Kow used: 4.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.4365 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.03E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.201E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.79  (KowWin est)
      Log Kaw used:  -9.783  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.573
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7148
       Biowin2 (Non-Linear Model)     :   0.9299
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2825  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7385  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3674
       Biowin6 (MITI Non-Linear Model):   0.0592
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8199
     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):  4.6E-008 Pa (3.45E-010 mm Hg)
      Log Koa (Koawin est  ): 14.573
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  65.2 
           Octanol/air (Koa) model:  91.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 375.5357 E-12 cm3/molecule-sec
          Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.507 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    28.425001 E-17 cm3/molecule-sec
          Half-Life =     0.040 Days (at 7E11 mol/cm3)
          Half-Life =     58.056 Min
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2651
          Log Koc:  3.423 
    
     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 = 2.991 (BCF = 978.6)
           log Kow used: 4.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.99E+008  hours   (1.246E+007 days)
        Half-Life from Model Lake : 3.262E+009  hours   (1.359E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.95  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    69.33  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       0.0128          0.401        1000       
       Water     12.9            900          1000       
       Soil      68.6            1.8e+003     1000       
       Sediment  18.5            8.1e+003     0          
         Persistence Time: 1.36e+003 hr
    
    
    
    
                        

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