ChemSpider 2D Image | N-(4-Methyl-2-oxo-2H-chromen-7-yl)acetamide | C12H11NO3

N-(4-Methyl-2-oxo-2H-chromen-7-yl)acetamide

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID808590

More details:

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

Acetamide, N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- [ACD/Index Name]
N-(4-Methyl-2-oxo-2H-chromen-7-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-oxo-2H-chromen-7-yl)acetamide [ACD/IUPAC Name]
N-(4-Méthyl-2-oxo-2H-chromén-7-yl)acétamide [French] [ACD/IUPAC Name]
66611-72-1 [RN]
AC1LIA0T
AGN-PC-0JY61D
AOVJSWHKUGNIDY-UHFFFAOYSA-N
CHEMBL1951641
N-(4-methyl-2-oxochromen-7-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00517139 [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: 456.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.1±27.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.01
    ACD/KOC (pH 5.5): 167.81
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 167.81
    Polar Surface Area: 55 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 168.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-006 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):  3590
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1566.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0285
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5679
   Biowin6 (MITI Non-Linear Model):   0.5036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0789
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6923 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.006 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): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.64
      Log Koc:  1.745 

 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 = 0.198 (BCF = 1.579)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+007  hours   (2.876E+006 days)
    Half-Life from Model Lake : 7.531E+008  hours   (3.138E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000441        1.51         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


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