ChemSpider 2D Image | 3-(2-Naphthyl)-1-phenyl-4,5-dihydro-1H-pyrazole | C19H16N2

3-(2-Naphthyl)-1-phenyl-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC19H16N2
  • Average mass272.344 Da
  • Monoisotopic mass272.131348 Da
  • ChemSpider ID164198

More details:






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

1H-Pyrazole, 4,5-dihydro-3-(2-naphthalenyl)-1-phenyl- [ACD/Index Name]
3-(2-Naphthyl)-1-phenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
3-(2-Naphthyl)-1-phenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-(2-Naphtyl)-1-phényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
1-phenyl-3-(2-naphthyl)-2-pyrazoline
3314-37-2 [RN]
38011-77-7 [RN]
PNPZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 444.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±24.0 °C
Index of Refraction: 1.645
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1442.44
ACD/KOC (pH 5.5): 6351.53
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1442.46
ACD/KOC (pH 7.4): 6351.63
Polar Surface Area: 16 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 239.9±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.21E-006 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):  0.1414
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -4.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.7192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3309
 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):  0.000428 Pa (3.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7463 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+005
      Log Koc:  5.252 

 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 = 3.897 (BCF = 7880)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2010  hours   (83.77 days)
    Half-Life from Model Lake : 2.207E+004  hours   (919.6 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0661          3.79         1000       
   Water     4.18            900          1000       
   Soil      36.9            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.47e+003 hr




                    

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