ChemSpider 2D Image | Methyl 3-(benzoylamino)-6-[(2E)-2-{[(2,4-dichlorobenzyl)oxy]imino}ethyl]-2-oxo-2H-pyran-5-carboxylate | C23H18Cl2N2O6

Methyl 3-(benzoylamino)-6-[(2E)-2-{[(2,4-dichlorobenzyl)oxy]imino}ethyl]-2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC23H18Cl2N2O6
  • Average mass489.305 Da
  • Monoisotopic mass488.054199 Da
  • ChemSpider ID20074763

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyran-5-carboxylic acid, 3-(benzoylamino)-6-[(2E)-2-[[(2,4-dichlorophenyl)methoxy]imino]ethyl]-2-oxo-, methyl ester [ACD/Index Name]
3-(Benzoylamino)-6-[(2E)-2-{[(2,4-dichlorobenzyl)oxy]imino}éthyl]-2-oxo-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(benzoylamino)-6-[(2E)-2-{[(2,4-dichlorobenzyl)oxy]imino}ethyl]-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(benzoylamino)-6-[(2E)-2-{[(2,4-dichlorbenzyl)oxy]imino}ethyl]-2-oxo-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
303986-17-6 [RN]
methyl 3-benzamido-6-[(2Z)-2-{[(2,4-dichlorophenyl)methoxy]imino}ethyl]-2-oxo-2H-pyran-5-carboxylate
MFCD01315915 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.72
ACD/KOC (pH 5.5): 1284.90
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.29
ACD/KOC (pH 7.4): 1272.99
Polar Surface Area: 103 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 355.4±7.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  7.325
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8364
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9529  (months      )
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0983
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0382
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 15.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  685 
   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 =  33.3212 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  1.34E+005
      Log Koc:  5.127 

 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 = 1.156 (BCF = 14.32)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.756E+011  hours   (2.398E+010 days)
    Half-Life from Model Lake : 6.279E+012  hours   (2.616E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0143          3.11         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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