ChemSpider 2D Image | 7-[4,5-Dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-naphthalenesulfonic acid | C20H16N4O5S

7-[4,5-Dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-naphthalenesulfonic acid

  • Molecular FormulaC20H16N4O5S
  • Average mass424.430 Da
  • Monoisotopic mass424.084137 Da
  • ChemSpider ID98224

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Naphthalenesulfonic acid, 7-[4,5-dihydro-3-methyl-5-oxo-4-[(E)-2-phenyldiazenyl]-1H-pyrazol-1-yl]-3-hydroxy- [ACD/Index Name]
3-Hydroxy-7-{3-methyl-5-oxo-4-[(E)-phenyldiazenyl]-4,5-dihydro-1H-pyrazol-1-yl}-1-naphthalenesulfonic acid [ACD/IUPAC Name]
3-Hydroxy-7-{3-methyl-5-oxo-4-[(E)-phenyldiazenyl]-4,5-dihydro-1H-pyrazol-1-yl}-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
68227-67-8 [RN]
7-[4,5-Dihydro-3-methyl-5-oxo-4-(2-phenyldiazenyl)-1H-pyrazol-1-yl]-3-hydroxy-1-naphthalenesulfonic acid
Acide 3-hydroxy-7-{3-méthyl-5-oxo-4-[(E)-phényldiazényl]-4,5-dihydro-1H-pyrazol-1-yl}-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
1-NAPHTHALENESULFONIC ACID 7-[4,5-DIHYDRO-3-METHYL-5-OXO-4-(PHENYLAZO)-1H-PYRAZOL-1-YL]-3-HYDROXY-
1-Naphthalenesulfonic acid, 7-(4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl)-3-hydroxy-
3-HYDROXY-7-[3-METHYL-5-OXO-4-(2-PHENYLDIAZEN-1-YL)-4H-PYRAZOL-1-YL]NAPHTHALENE-1-SULFONIC ACID
3-HYDROXY-7-{3-METHYL-5-OXO-4-[(E)-PHENYLDIAZENYL]-4,5-DIHYDRO-1H-PYRAZOL-1-YL}NAPHTHALENE-1-SULFONIC ACID
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 276.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-019  (Modified Grain method)
    Subcooled liquid VP: 3.53E-016 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):  0.4995
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4484.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3238
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1815  (months      )
   Biowin4 (Primary Survey Model) :   3.2488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2363
 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):  4.71E-014 Pa (3.53E-016 mm Hg)
  Log Koa (Koawin est  ): 20.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+007 
       Octanol/air (Koa) model:  1.09E+008 
   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 =  31.2777 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.104 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    :  2.26E+004
      Log Koc:  4.354 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+017  hours   (7.413E+015 days)
    Half-Life from Model Lake : 1.941E+018  hours   (8.087E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000262        8.21         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement