ChemSpider 2D Image | Pigment Yellow 65 | C18H18N4O6

Pigment Yellow 65

  • Molecular FormulaC18H18N4O6
  • Average mass386.359 Da
  • Monoisotopic mass386.122620 Da
  • ChemSpider ID99538

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide [ACD/IUPAC Name]
2-[(E)-(4-Méthoxy-2-nitrophényl)diazényl]-N-(2-méthoxyphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
6528-34-3 [RN]
Butanamide, 2-[(E)-2-(4-methoxy-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo- [ACD/Index Name]
Pigment Yellow 65
[6528-34-3] [RN]
2-((4-Methoxy-2-nitrophenyl)azo)-N-(2-methoxyphenyl)-3-oxobutyramide
2-((4-Methoxy-2-nitrophenyl)azo)-o-acetoacetanisidide
2-[(E)-2-(4-METHOXY-2-NITROPHENYL)DIAZEN-1-YL]-N-(2-METHOXYPHENYL)-3-OXOBUTANAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 570.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 94.07
ACD/KOC (pH 5.5): 738.74
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 22.96
Polar Surface Area: 135 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 289.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-010 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):  3.845
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -16.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4975
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0543
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  6.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8462 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.95
      Log Koc:  1.949 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+015  hours   (5.275E+013 days)
    Half-Life from Model Lake : 1.381E+016  hours   (5.755E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.84e-009       17.3         1000       
   Water     6.91            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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