ChemSpider 2D Image | MFCD00181820 | C17H15Cl2N5O2

MFCD00181820

  • Molecular FormulaC17H15Cl2N5O2
  • Average mass392.239 Da
  • Monoisotopic mass391.060272 Da
  • ChemSpider ID75182

  • Double-bond stereo - Double-bond stereo

More details:

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

C.I. Disperse Orange 37
12223-33-5 [RN]
13301-61-6 [RN]
3-[{4-[(E)-(2,6-Dichlor-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]propannitril [German] [ACD/IUPAC Name]
3-[{4-[(E)-(2,6-Dichloro-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]propanenitrile [ACD/IUPAC Name]
3-[{4-[(E)-(2,6-Dichloro-4-nitrophényl)diazényl]phényl}(éthyl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[4-(2,6-Dichloro-4-nitrophenylazo)-N-ethylanilino]propionitrile
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propanenitrile
Disperse Orange 37
Disperse orange 76
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6348868 [DBID]
21603_FLUKA [DBID]
50323_FLUKA [DBID]
F0AEY2096I [DBID]
UNII:F0AEY2096I [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 603.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10598.04
    ACD/KOC (pH 5.5): 26472.43
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10602.44
    ACD/KOC (pH 7.4): 26483.42
    Polar Surface Area: 98 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 289.3±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  0.0054
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -10.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2492
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4368  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4911
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8316
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 16.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2239 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (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: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+009  hours   (1.306E+008 days)
    Half-Life from Model Lake : 3.419E+010  hours   (1.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       3.2e-005        3.76         1000       
   Water     1.22            4.32e+003    1000       
   Soil      61              8.64e+003    1000       
   Sediment  37.8            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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