ChemSpider 2D Image | 5-(4-Butylphenyl)-1,3-phenylpyrazoline | C25H26N2

5-(4-Butylphenyl)-1,3-phenylpyrazoline

  • Molecular FormulaC25H26N2
  • Average mass354.487 Da
  • Monoisotopic mass354.209595 Da
  • ChemSpider ID14158600

More details:

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

1H-Pyrazole, 5-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-1,3-diphenyl- [ACD/Index Name]
5-(4-Butylphenyl)-1,3-phenylpyrazoline
5-(4-tert-Butylphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
5-[4-(2-Methyl-2-propanyl)phenyl]-1,3-diphenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-[4-(2-Methyl-2-propanyl)phenyl]-1,3-diphenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
5-[4-(2-Méthyl-2-propanyl)phényl]-1,3-diphényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
152015-93-5 [RN]
5-(4-(tert-Butyl)phenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
MFCD06410832 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 493.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 21968.37
ACD/KOC (pH 5.5): 44611.27
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21968.44
ACD/KOC (pH 7.4): 44611.42
Polar Surface Area: 16 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 339.1±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-007 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):  0.0004414
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.4625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1486
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7234
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8707 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.422E+006
      Log Koc:  6.646 

 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 = 2.978 (BCF = 950.4)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1072  hours   (44.67 days)
    Half-Life from Model Lake : 1.185E+004  hours   (493.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0489          6.78         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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