ChemSpider 2D Image | Disperse Orange 61 | C17H15Br2N5O2

Disperse Orange 61

  • Molecular FormulaC17H15Br2N5O2
  • Average mass481.141 Da
  • Monoisotopic mass478.959229 Da
  • ChemSpider ID97734

  • Double-bond stereo - Double-bond stereo

More details:

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

12270-45-0 [RN]
3-((4-((2,6-Dibromo-4-nitrophenyl)azo)phenyl)ethylamino)propiononitrile
3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile
3-[{4-[(E)-(2,6-Dibrom-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]propannitril [German] [ACD/IUPAC Name]
3-[{4-[(E)-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]propanenitrile [ACD/IUPAC Name]
3-[{4-[(E)-(2,6-Dibromo-4-nitrophényl)diazényl]phényl}(éthyl)amino]propanenitrile [French] [ACD/IUPAC Name]
4-(2,6-Dibromo-4-nitrophenylazo)-N-(β-cyanoethyl)-N-ethylaniline
55281-26-0 [RN]
Disperse Orange 61
Propanenitrile, 3-((4-((2,6-dibromo-4-nitrophenyl)azo)phenyl)ethylamino)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.3±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8663.79
ACD/KOC (pH 5.5): 22916.56
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8667.39
ACD/KOC (pH 7.4): 22926.07
Polar Surface Area: 98 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 295.8±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.0005683
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1473
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3322  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0270
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  1.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2173 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6907
      Log Koc:  3.839 

 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: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (5.001E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       3.6e-005        3.76         1000       
   Water     0.822           4.32e+003    1000       
   Soil      55.7            8.64e+003    1000       
   Sediment  43.5            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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