ChemSpider 2D Image | Pigment orange 1 | C18H18N4O5

Pigment orange 1

  • Molecular FormulaC18H18N4O5
  • Average mass370.359 Da
  • Monoisotopic mass370.127716 Da
  • ChemSpider ID85806
  • 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-methylphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide [ACD/IUPAC Name]
2-[(E)-(4-Méthoxy-2-nitrophényl)diazényl]-N-(2-méthylphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
6371-96-6 [RN]
Butanamide, 2-[(E)-2-(4-methoxy-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-3-oxo- [ACD/Index Name]
Pigment orange 1
(E)-2-((4-methoxy-2-nitrophenyl)diazenyl)-3-oxo-N-(o-tolyl)butanamide
2-((4-Methoxy-2-nitrophenyl)azo)-3-oxo-N-(o-tolyl)butyramide
2-((4-Methoxy-2-nitrophenyl)azo)-N-(2-methylphenyl)-3-oxobutanami- de
2-[(4-methoxy-2-nitrophenyl)azo]-3-oxo-N-(o-tolyl)butyramide
More...

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

AI3-30767 [DBID]
C.I. 11725 [DBID]
CI 11725 [DBID]
NSC 17265 [DBID]
NSC17265 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 130.15
    ACD/KOC (pH 5.5): 921.19
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 3.95
    ACD/KOC (pH 7.4): 27.93
    Polar Surface Area: 126 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 283.2±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) =  3.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  549.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.77E-012  (Modified Grain method)
        Subcooled liquid VP: 1.46E-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):  1.926
           log Kow used: 3.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.735 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.70E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.966E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.46  (KowWin est)
      Log Kaw used:  -15.158  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.618
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4279
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7011  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1344
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5245
     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):  1.95E-007 Pa (1.46E-009 mm Hg)
      Log Koa (Koawin est  ): 18.618
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  15.4 
           Octanol/air (Koa) model:  1.02E+006 
       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 =  18.1243 E-12 cm3/molecule-sec
          Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.082 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    :  202.4
          Log Koc:  2.306 
    
     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: 3.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.628E+013  hours   (2.762E+012 days)
        Half-Life from Model Lake : 7.231E+014  hours   (3.013E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.15  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    11.98  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       2.93e-008       14.2         1000       
       Water     4.91            4.32e+003    1000       
       Soil      94.6            8.64e+003    1000       
       Sediment  0.477           3.89e+004    0          
         Persistence Time: 7.52e+003 hr
    
    
    
    
                        

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