ChemSpider 2D Image | 6,8-Dichloro-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide | C16H15Cl2NO3

6,8-Dichloro-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC16H15Cl2NO3
  • Average mass340.201 Da
  • Monoisotopic mass339.042908 Da
  • ChemSpider ID742738

More details:

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

2H-1-Benzopyran-3-carboxamide, 6,8-dichloro-N-cyclohexyl-2-oxo- [ACD/Index Name]
6,8-Dichlor-N-cyclohexyl-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
6,8-Dichloro-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
6,8-Dichloro-N-cyclohexyl-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
(6,8-dichloro-2-oxochromen-3-yl)-N-cyclohexylcarboxamide
538316-40-4 [RN]
6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid cyclohexylamide
6,8-dichloro-N-cyclohexyl-2-oxochromene-3-carboxamide
AC1LI6QU
AGN-PC-0JWZW6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41670775 [DBID]
BAS 06732179 [DBID]
ZINC00384543 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 334.86
    ACD/KOC (pH 5.5): 2233.05
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 334.85
    ACD/KOC (pH 7.4): 2232.99
    Polar Surface Area: 55 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 239.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  5.992
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6051
   Biowin2 (Non-Linear Model)     :   0.7145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1895
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 13.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9104 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1934
      Log Koc:  3.287 

 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 = 2.071 (BCF = 117.8)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+008  hours   (3.082E+007 days)
    Half-Life from Model Lake : 8.069E+009  hours   (3.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000893        4.62         1000       
   Water     9.07            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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