Found 1 result

Search term: JROIYPCFJCFMDY-UHFFFAOYSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00806383 | C16H14N4O2

MFCD00806383

  • Molecular FormulaC16H14N4O2
  • Average mass294.308 Da
  • Monoisotopic mass294.111664 Da
  • ChemSpider ID12988912

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazol-5-ol, 4-[(E)-2-(4-hydroxyphenyl)diazenyl]-3-methyl-1-phenyl- [ACD/Index Name]
4-[(E)-(4-Hydroxyphenyl)diazenyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol [ACD/IUPAC Name]
4-[(E)-(4-Hydroxyphenyl)diazenyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol [German] [ACD/IUPAC Name]
4-[(E)-(4-Hydroxyphényl)diazényl]-3-méthyl-1-phényl-1H-pyrazol-5-ol [French] [ACD/IUPAC Name]
MFCD00806383
4-((4-HYDROXYPHENYL)DIAZENYL)-3-METHYL-1-PHENYL-1H-PYRAZOL-5-OL
4-(4-Hydroxy-phenylazo)-5-methyl-2-phenyl-2H-pyrazol-3-ol
4-[(E)-2-(4-HYDROXYPHENYL)DIAZEN-1-YL]-3-METHYL-1-PHENYL-1H-PYRAZOL-5-OL
4-[(E)-2-(4-HYDROXYPHENYL)DIAZEN-1-YL]-5-METHYL-2-PHENYLPYRAZOL-3-OL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.30
ACD/KOC (pH 5.5): 1635.78
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 92.38
ACD/KOC (pH 7.4): 692.21
Polar Surface Area: 83 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 223.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  4.141
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -16.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7800
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0149
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 21.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  2.61E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0102 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.961E+004
      Log Koc:  4.292 

 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: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.293E+015  hours   (9.555E+013 days)
    Half-Life from Model Lake : 2.502E+016  hours   (1.042E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       7.89e-010       4.84         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement