ChemSpider 2D Image | 2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(cyclohexylmethyl)acetamide | C19H22ClNO4

2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(cyclohexylmethyl)acetamide

  • Molecular FormulaC19H22ClNO4
  • Average mass363.835 Da
  • Monoisotopic mass363.123749 Da
  • ChemSpider ID1747299

More details:

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

2-[(6-Chlor-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(cyclohexylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(cyclohexylmethyl)acetamide [ACD/IUPAC Name]
2-[(6-Chloro-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(cyclohexylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-(cyclohexylmethyl)- [ACD/Index Name]
2-(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yloxy)-N-cyclohexylmethyl-acetamide
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(cyclohexylmethyl)acetamide
2-(6-chloro-4-methyl-2-oxochromen-7-yloxy)-N-(cyclohexylmethyl)acetamide
670242-28-1 [RN]
MFCD03657639

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

Enamine_004050 [DBID]
ZINC03220197 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.1±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 764.58
    ACD/KOC (pH 5.5): 4032.34
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 764.59
    ACD/KOC (pH 7.4): 4032.34
    Polar Surface Area: 65 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 292.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  0.726
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.122E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5344
   Biowin6 (MITI Non-Linear Model):   0.2072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6368
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  69.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7973 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+004
      Log Koc:  4.130 

 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 = 2.769 (BCF = 587.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.106E+008  hours   (1.711E+007 days)
    Half-Life from Model Lake : 4.479E+009  hours   (1.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0068          1.36         1000       
   Water     8.49            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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