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Search term: MF = 'C_{21}H_{20}ClNO_{5}'

ChemSpider 2D Image | 2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide | C21H20ClNO5

2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID4854040

More details:






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

2-(6-Chlor-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(6-Chloro-7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-[2-(2-méthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 6-chloro-7-hydroxy-N-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-oxo- [ACD/Index Name]
2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxy-phenyl)-ethyl]-acetamide
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
853897-94-6 [RN]
C21H20ClNO5
D144-1005
MFCD06439618

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

NCGC00116170-01 [DBID]
ZINC04743001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 751.70
ACD/KOC (pH 5.5): 3861.69
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 82.87
ACD/KOC (pH 7.4): 425.74
Polar Surface Area: 85 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 304.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.69E-012 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):  11.12
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -15.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0605
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1139  (months      )
   Biowin4 (Primary Survey Model) :   3.5853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3459
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5050
 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):  3.59E-010 Pa (2.69E-012 mm Hg)
  Log Koa (Koawin est  ): 19.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+003 
       Octanol/air (Koa) model:  7.14E+006 
   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 =  87.2988 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.27E+004
      Log Koc:  4.862 

 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 = 2.013 (BCF = 102.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.222E+014  hours   (1.759E+013 days)
    Half-Life from Model Lake : 4.606E+015  hours   (1.919E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       8.08e-006       0.28         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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