ChemSpider 2D Image | 2-(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yloxy)-N,N-diethyl-acetamide | C16H18ClNO4

2-(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yloxy)-N,N-diethyl-acetamide

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID705837

More details:






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

2-(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yloxy)-N,N-diethyl-acetamide
2-[(6-Chlor-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-diethylacetamide [ACD/IUPAC Name]
2-[(6-Chloro-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N,N-diethyl- [ACD/Index Name]
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
2-(6-chloro-4-methyl-2-oxochromen-7-yloxy)-N,N-diethylacetamide
c16h18clno4
MFCD03029729

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

BAS 04198880 [DBID]
ZINC00316579 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.96
ACD/KOC (pH 5.5): 966.72
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.96
ACD/KOC (pH 7.4): 966.72
Polar Surface Area: 56 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 257.9±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.1E-007 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):  71.89
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9272
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.3164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2093
 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):  2.8E-005 Pa (2.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9052 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.008 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): 0.845 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1484
      Log Koc:  3.171 

 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 = 1.187 (BCF = 15.37)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.416E+008  hours   (1.007E+007 days)
    Half-Life from Model Lake : 2.636E+009  hours   (1.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00023         1.34         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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