ChemSpider 2D Image | 3-{[6,7-Dichloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amino}phenol | C19H15Cl2N5O

3-{[6,7-Dichloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amino}phenol

  • Molecular FormulaC19H15Cl2N5O
  • Average mass400.261 Da
  • Monoisotopic mass399.065369 Da
  • ChemSpider ID4461196

More details:

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

3-{[6,7-Dichlor-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-chinoxalinyl]amino}phenol [German] [ACD/IUPAC Name]
3-{[6,7-Dichloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amino}phenol [ACD/IUPAC Name]
3-{[6,7-Dichloro-3-(3,5-diméthyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[[6,7-dichloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinyl]amino]- [ACD/Index Name]
3-[[6,7-dichloro-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]phenol
3-[6,7-Dichloro-3-(3,5-dimethyl-pyrazol-1-yl)-quinoxalin-2-ylamino]-phenol
3-{[3-(3,5-dimethylpyrazolyl)-6,7-dichloroquinoxalin-2-yl]amino}phenol
3-{[6,7-dichloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxalin-2-yl]amino}phenol
957030-94-3 [RN]

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

A3932/0167369 [DBID]
ZINC04708223 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.719
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9710.06
    ACD/KOC (pH 5.5): 24867.21
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9612.08
    ACD/KOC (pH 7.4): 24616.28
    Polar Surface Area: 76 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 268.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 9.48E-011 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):  0.5298
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -18.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1835
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6732  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7338  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4193
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5771
 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):  1.26E-008 Pa (9.48E-011 mm Hg)
  Log Koa (Koawin est  ): 22.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  1.57E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4902 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.978E+004
      Log Koc:  4.777 

 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 = 2.690 (BCF = 490.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+017  hours   (5.068E+015 days)
    Half-Life from Model Lake : 1.327E+018  hours   (5.529E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.32e-010       1.25         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

    Click to predict properties on the Chemicalize site


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