ChemSpider 2D Image | Methyl (7-{2-[(4-chlorophenyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetate | C21H18ClNO6

Methyl (7-{2-[(4-chlorophenyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetate

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1641613

More details:

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

(7-{2-[(4-Chlorophényl)amino]-2-oxoéthoxy}-4-méthyl-2-oxo-2H-chromén-3-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-[2-[(4-chlorophenyl)amino]-2-oxoethoxy]-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl (7-{2-[(4-chlorophenyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetate [ACD/IUPAC Name]
Methyl-(7-{2-[(4-chlorphenyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
{7-[(4-Chloro-phenylcarbamoyl)-methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}-acetic acid methyl ester
670246-28-3 [RN]
methyl 2-(7-(2-((4-chlorophenyl)amino)-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl)acetate
methyl 2-(7-{[N-(4-chlorophenyl)carbamoyl]methoxy}-4-methyl-2-oxochromen-3-yl)acetate

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

ZINC02843477 [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: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 459.84
ACD/KOC (pH 5.5): 2802.19
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.83
ACD/KOC (pH 7.4): 2802.16
Polar Surface Area: 91 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 304.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 7.99E-011 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):  27.99
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5783
   Biowin2 (Non-Linear Model)     :   0.9248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4479
   Biowin6 (MITI Non-Linear Model):   0.0716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7571
 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):  1.07E-008 Pa (7.99E-011 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.2293 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.368 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   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    :  204
      Log Koc:  2.310 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+010  hours   (8.489E+008 days)
    Half-Life from Model Lake : 2.223E+011  hours   (9.261E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.00687         0.414        1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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