ChemSpider 2D Image | 2,2'-[(1E)-1-(1,5-Dimethyl-4-nitro-1H-pyrazol-3-yl)-1-triazene-3,3-diyl]diethanol | C9H16N6O4

2,2'-[(1E)-1-(1,5-Dimethyl-4-nitro-1H-pyrazol-3-yl)-1-triazene-3,3-diyl]diethanol

  • Molecular FormulaC9H16N6O4
  • Average mass272.261 Da
  • Monoisotopic mass272.123291 Da
  • ChemSpider ID4103101

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[(1E)-1-(1,5-Dimethyl-4-nitro-1H-pyrazol-3-yl)-1-triazen-3,3-diyl]diethanol [German] [ACD/IUPAC Name]
2,2'-[(1E)-1-(1,5-Dimethyl-4-nitro-1H-pyrazol-3-yl)-1-triazene-3,3-diyl]diethanol [ACD/IUPAC Name]
2,2'-[(1E)-1-(1,5-Diméthyl-4-nitro-1H-pyrazol-3-yl)-1-triazène-3,3-diyl]diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[(2E)-3-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)-2-triazen-1-ylidene]bis- [ACD/Index Name]
(E)-2,2'-(3-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)triaz-2-ene-1,1-diyl)diethanol
2,2'-[(1E)-1-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)triaz-1-ene-3,3-diyl]diethanol
2-[[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-(2-hydroxyethyl)amino]ethanol
302795-74-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.4±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 65.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 48.60
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 48.60
    Polar Surface Area: 132 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 183.0±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  9909
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.953E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6850
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5402
 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):  8.07E-007 Pa (6.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72 
       Octanol/air (Koa) model:  51.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9618 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+013  hours   (5E+011 days)
    Half-Life from Model Lake : 1.309E+014  hours   (5.455E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.04e-007       3.89         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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