ChemSpider 2D Image | N-{2-[(E)-(2-Chloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino]-5-hydroxy-4-methoxyphenyl}acetamide | C15H13ClN2O4

N-{2-[(E)-(2-Chloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino]-5-hydroxy-4-methoxyphenyl}acetamide

  • Molecular FormulaC15H13ClN2O4
  • Average mass320.728 Da
  • Monoisotopic mass320.056396 Da
  • ChemSpider ID2285372

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[2-[[(1E)-2-chloro-4-oxo-2,5-cyclohexadien-1-ylidene]amino]-5-hydroxy-4-methoxyphenyl]- [ACD/Index Name]
N-{2-[(E)-(2-Chlor-4-oxo-2,5-cyclohexadien-1-yliden)amino]-5-hydroxy-4-methoxyphenyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[(E)-(2-Chloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino]-5-hydroxy-4-methoxyphenyl}acetamide [ACD/IUPAC Name]
N-{2-[(E)-(2-Chloro-4-oxo-2,5-cyclohexadién-1-ylidène)amino]-5-hydroxy-4-méthoxyphényl}acétamide [French] [ACD/IUPAC Name]
66612-11-1 [RN]
Acetamide, N-(6-((2-chloro-4-hydroxyphenyl)imino)-4-methyoxy-3-oxo-1,4-cyclo- hexadien-1-yl)-
HC Yellow no. 8
N-(2'-Chloro-4'-hydroxyphenyl)-3-acetylamino-6-methoxy-1,4-benzoq- uinoneimine
N-(6-((2-Chloro-4-hydroxyphenyl)imino)-4-methoxy-3-oxo-1,4-cyclohexadien-1-yl)acetamide
N-(6-((2-Chloro-4-hydroxyphenyl)imino)-4-methyoxy-3-oxo-1,4-cyclo- hexadien-1-yl)acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 292.8±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.56
ACD/KOC (pH 5.5): 133.77
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.54
ACD/KOC (pH 7.4): 133.28
Polar Surface Area: 88 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 232.4±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1563
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -16.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.8804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.5844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2987
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4502
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  5.16E+004 
   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 = 218.7388 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.200025 E-17 cm3/molecule-sec
      Half-Life =     5.729 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  473
      Log Koc:  2.675 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+015  hours   (4.628E+013 days)
    Half-Life from Model Lake : 1.212E+016  hours   (5.049E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.6e-009        1.16         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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