1,3-diphenyl-2-pyrazoline C15H14N2 structure

Flashcard maker : Lily Taylor

Molecular Formula C15H14N2
Average mass 222.285 Da
Density 1.1±0.1 g/cm3
Boiling Point 351.9±25.0 °C at 760 mmHg
Flash Point 166.6±23.2 °C
Molar Refractivity 71.0±0.5 cm3
Polarizability 28.2±0.5 10-24cm3
Surface Tension 43.2±7.0 dyne/cm
Molar Volume 204.0±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental LogP:

      2.077 Vitas-M STK723314
  • Gas Chromatography
    • Retention Index (Kovats):

      1969 (estimated with error: 83) NIST Spectra mainlib_239838, replib_257961, replib_22728

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±23.2 °C
Index of Refraction: 1.613
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.92
ACD/KOC (pH 5.5): 1631.14
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.92
ACD/KOC (pH 7.4): 1631.17
Polar Surface Area: 16 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 204.0±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) = 4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 346.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000164 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): 2.698
 log Kow used: 4.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.2381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.93E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.081E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.79 (KowWin est)
 Log Kaw used: -3.696 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.486
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8979
 Biowin2 (Non-Linear Model) : 0.9692
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7520 (weeks )
 Biowin4 (Primary Survey Model) : 3.5368 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1725
 Biowin6 (MITI Non-Linear Model): 0.0982
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0781
 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): 0.0219 Pa (0.000164 mm Hg)
 Log Koa (Koawin est ): 8.486
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000137 
 Octanol/air (Koa) model: 7.52E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00493 
 Mackay model : 0.0109 
 Octanol/air (Koa) model: 0.00598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.4544 E-12 cm3/molecule-sec
 Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.249 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.607E+004
 Log Koc: 4.206 

 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 = 2.991 (BCF = 979.5)
 log Kow used: 4.79 (estimated)

 Volatilization from Water:
 Henry LC: 4.93E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 178.6 hours (7.441 days)
 Half-Life from Model Lake : 2073 hours (86.38 days)

 Removal In Wastewater Treatment:
 Total removal: 69.99 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 69.29 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.815 10.5 1000 
 Water 19.9 360 1000 
 Soil 64.9 720 1000 
 Sediment 14.4 3.24e+003 0 
 Persistence Time: 538 hr


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