ChemSpider 2D Image | KK1990000 | C16H17ClN4O3

KK1990000

  • Molecular FormulaC16H17ClN4O3
  • Average mass348.784 Da
  • Monoisotopic mass348.098907 Da
  • ChemSpider ID17488

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[{4-[(E)-(2-Chlor-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[{4-[(E)-(2-Chloro-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]ethanol [ACD/IUPAC Name]
2-[{4-[(E)-(2-Chloro-4-nitrophényl)diazényl]phényl}(éthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[4-(2-Chloro-4-nitrophenylazo)-N-ethylphenylamino]ethanol
2-[N-Ethyl-4-(2-chloro-4-nitrophenylazo)phenylamino]ethanol
221-668-1 [EINECS]
Disperse Red 13
Ethanol, 2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]-
Ethanol, 2-[[4-[(E)-2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]- [ACD/Index Name]
KK1990000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8GO3E3725A [DBID]
11115 [DBID]
364827_ALDRICH [DBID]
BRN 0766021 [DBID]
C.I. 11115 [DBID]
RED 13 [DBID]
UNII:8GO3E3725A [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: 547.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2120.21
ACD/KOC (pH 5.5): 8364.57
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2123.20
ACD/KOC (pH 7.4): 8376.34
Polar Surface Area: 94 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 264.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-011  (Modified Grain method)
    MP  (exp database):  133 deg C
    Subcooled liquid VP: 9.9E-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):  0.1694
       log Kow used: 4.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.012 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.234 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1943
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2703
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3920
 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):  1.32E-007 Pa (9.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  9.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8223 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 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    :  361.5
      Log Koc:  2.558 

 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 = 0.350 (BCF = 2.239)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+010  hours   (1.035E+009 days)
    Half-Life from Model Lake : 2.711E+011  hours   (1.13E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       1.31e-005       3.14         1000       
   Water     3.14            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.13e+003 hr

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