ChemSpider 2D Image | N-{4-[(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)hydrazino]phenyl}acetamide | C15H15N3O2

N-{4-[(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)hydrazino]phenyl}acetamide

  • Molecular FormulaC15H15N3O2
  • Average mass269.298 Da
  • Monoisotopic mass269.116425 Da
  • ChemSpider ID4514378

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[4-[(2Z)-2-(3-methyl-6-oxo-2,4-cyclohexadien-1-ylidene)hydrazinyl]phenyl]- [ACD/Index Name]
N-{4-[(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-yliden)hydrazino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2Z)-2-(3-Methyl-6-oxo-2,4-cyclohexadien-1-ylidene)hydrazino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2Z)-2-(3-Méthyl-6-oxo-2,4-cyclohexadién-1-ylidène)hydrazino]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-[(2-hydroxy-5-methylphenyl)azo]phenyl]-
C.I. Disperse Yellow 3
Disperse yellow 3,ci 11855

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 77.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.90
ACD/KOC (pH 5.5): 138.69
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.90
ACD/KOC (pH 7.4): 138.73
Polar Surface Area: 71 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 224.0±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  386.4
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8363
   Biowin2 (Non-Linear Model)     :   0.8058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8851
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.5532 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  726.2
      Log Koc:  2.861 

 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 = 0.814 (BCF = 6.51)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+010  hours   (9.42E+008 days)
    Half-Life from Model Lake : 2.466E+011  hours   (1.028E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.98e-006       1.06         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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