ChemSpider 2D Image | Phthalazinone pyrazole | C18H15N5O

Phthalazinone pyrazole

  • Molecular FormulaC18H15N5O
  • Average mass317.345 Da
  • Monoisotopic mass317.127655 Da
  • ChemSpider ID9827359

More details:






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

1(2H)-Phthalazinone, 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenyl- [ACD/Index Name]
4-[(5-Méthyl-1H-pyrazol-3-yl)amino]-2-phényl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-phenyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-[(5-Methyl-1H-pyrazol-3-yl)amino]-2-phenyl-1(2H)-phthalazinone [ACD/IUPAC Name]
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenyl-1,2-dihydrophthalazin-1-one
4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1-one
880487-62-7 [RN]
Phthalazinone pyrazole
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2H-phenyl-1-phthalazinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.1±30.7 °C
Index of Refraction: 1.716
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.78
ACD/KOC (pH 5.5): 890.01
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.18
ACD/KOC (pH 7.4): 893.81
Polar Surface Area: 73 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 234.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  20.57
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5455
   Biowin2 (Non-Linear Model)     :   0.2634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  1.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6153
      Log Koc:  3.789 

 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 = 1.711 (BCF = 51.4)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+012  hours   (9.054E+010 days)
    Half-Life from Model Lake :  2.37E+013  hours   (9.877E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       2.85e-006       1.28         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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