ChemSpider 2D Image | 1,3,5-triphenyl-2-pyrazoline | C21H18N2

1,3,5-triphenyl-2-pyrazoline

  • Molecular FormulaC21H18N2
  • Average mass298.381 Da
  • Monoisotopic mass298.147003 Da
  • ChemSpider ID86609

More details:

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

1,3,5-triphenyl-2-pyrazoline
1,3,5-Triphenyl-4,5-dihydro-1H-pyra; zole
1,3,5-Triphenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
1,3,5-Triphenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
1,3,5-Triphényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
1,3,5-TRIPHENYL-4,5-DIHYDROPYRAZOLE
1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl- [ACD/Index Name]
742-01-8 [RN]
MFCD00078286 [MDL number]
1,3,5-Triphenylpyrazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0604/0027940 [DBID]
AE-641/02323030 [DBID]
BAS 00147443 [DBID]
NSC43681 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.3±29.6 °C
Index of Refraction: 1.625
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3010.51
ACD/KOC (pH 5.5): 10754.90
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3010.52
ACD/KOC (pH 7.4): 10754.92
Polar Surface Area: 16 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 272.1±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.04066
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -4.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0423
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0277
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4452 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.197E+005
      Log Koc:  5.792 

 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 = 4.249 (BCF = 1.776e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2543  hours   (106 days)
    Half-Life from Model Lake : 2.789E+004  hours   (1162 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0924          7.04         1000       
   Water     2.72            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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