Found 988 results

Search term: MF = 'C_{20}H_{15}N_{5}O_{3}'
ChemSpider 2D Image | (4E)-5-Methyl-4-(2-naphthylhydrazono)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one | C20H15N5O3

(4E)-5-Methyl-4-(2-naphthylhydrazono)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC20H15N5O3
  • Average mass373.365 Da
  • Monoisotopic mass373.117493 Da
  • ChemSpider ID4684390

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-Methyl-4-(2-naphthylhydrazono)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-5-Methyl-4-(2-naphthylhydrazono)-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-5-Méthyl-4-(2-naphtylhydrazono)-2-(4-nitrophényl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dione, 3-methyl-1-(4-nitrophenyl)-, 4-[2-(2-naphthalenyl)hydrazone], (4E)- [ACD/Index Name]
(4E)-3-methyl-1-(4-nitrophenyl)-1H-pyrazole-4,5-dione 4-(2-naphthylhydrazone)
(4E)-5-methyl-4-(naphthalen-2-ylhydrazinylidene)-2-(4-nitrophenyl)pyrazol-3-one
(4E)-5-METHYL-4-[2-(NAPHTHALEN-2-YL)HYDRAZIN-1-YLIDENE]-2-(4-NITROPHENYL)PYRAZOL-3-ONE
1H-pyrazole-4,5-dione, 3-methyl-1-(4-nitrophenyl)-, 4-(2-naphthalenylhydrazone)
1H-pyrazole-4,5-dione, 3-methyl-1-(4-nitrophenyl)-, 4-(2-naphthalenylhydrazone), (4E)-
314291-38-8 [RN]
More...

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

ZINC04551120 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 576.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.5±30.7 °C
    Index of Refraction: 1.707
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.07
    ACD/KOC (pH 5.5): 1084.42
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.09
    ACD/KOC (pH 7.4): 1075.67
    Polar Surface Area: 103 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 267.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  0.123
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -11.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2648
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4954
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5073
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  9.51E+003 
   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 = 201.7191 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.934E+005
      Log Koc:  5.595 

 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 = 3.060 (BCF = 1148)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+010  hours   (9.841E+008 days)
    Half-Life from Model Lake : 2.577E+011  hours   (1.074E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00105         1.27         1000       
   Water     6.71            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement