ChemSpider 2D Image | 1-phenyl-3-mesityl-2-pyrazoline | C18H20N2

1-phenyl-3-mesityl-2-pyrazoline

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID97916

More details:

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

1H-Pyrazole, 4,5-dihydro-1-phenyl-3-(2,4,6-trimethylphenyl)- [ACD/Index Name]
1-phenyl-3-mesityl-2-pyrazoline
262-048-0 [EINECS]
3-Mesityl-1-phenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
3-Mesityl-1-phenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-Mésityl-1-phényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
60078-97-9 [RN]
[60078-97-9] [RN]
1-Phenyl-3-(2,4,6-trimethylphenyl)-2-pyrazoline
1-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-pyrazole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 397.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.0±30.7 °C
Index of Refraction: 1.590
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.31
ACD/KOC (pH 5.5): 4550.64
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.33
ACD/KOC (pH 7.4): 4550.74
Polar Surface Area: 16 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 249.7±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 2.42E-005 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):  0.06277
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.479E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -3.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9138
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1470
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9691
 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):  0.00323 Pa (2.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00093 
       Octanol/air (Koa) model:  0.00249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0325 
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1845 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.115E+004
      Log Koc:  4.852 

 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 = 4.255 (BCF = 1.8e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      145.2  hours   (6.052 days)
    Half-Life from Model Lake :       1721  hours   (71.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0665          4.13         1000       
   Water     2.77            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66              8.1e+003     0          
     Persistence Time: 2.8e+003 hr

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