ChemSpider 2D Image | 1-methyl-5-(4-dimethylaminophenylazo)indazole | C16H17N5

1-methyl-5-(4-dimethylaminophenylazo)indazole

  • Molecular FormulaC16H17N5
  • Average mass279.340 Da
  • Monoisotopic mass279.148407 Da
  • ChemSpider ID114751

  • Double-bond stereo - Double-bond stereo

More details:

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

1-methyl-5-(4-dimethylaminophenylazo)indazole
1-Methyl-5-(p-dimethylaminophenylazo)indazole
5-((p-(Dimethylamino)phenyl)azo)-1-methylindazole
Benzenamine, N,N-dimethyl-4-[(E)-2-(1-methyl-1H-indazol-5-yl)diazenyl]- [ACD/Index Name]
Indazole, 5-((p-(dimethylamino)phenyl)azo)-1-methyl-
N,N-Dimethyl-4-[(E)-(1-methyl-1H-indazol-5-yl)diazenyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-(1-methyl-1H-indazol-5-yl)diazenyl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(E)-(1-méthyl-1H-indazol-5-yl)diazényl]aniline [French] [ACD/IUPAC Name]
122168-69-8 [RN]
Benzenamine, N,N-dimethyl-4((1-methyl-1H-indazol-5-yl)azo)-
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±23.2 °C
Index of Refraction: 1.635
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1000.07
ACD/KOC (pH 5.5): 4875.19
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1008.34
ACD/KOC (pH 7.4): 4915.50
Polar Surface Area: 46 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 237.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-006 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):  1.969
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0267  (months      )
   Biowin4 (Primary Survey Model) :   3.1039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1826
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2409
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4864 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  982.1
      Log Koc:  2.992 

 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: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.93E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.196E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00186         1.57         1000       
   Water     8.59            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement