ChemSpider 2D Image | 2-[5-Phenyl-3-(2-phenylvinyl)-4,5-dihydro-1H-pyrazol-1-yl]quinoline | C26H21N3

2-[5-Phenyl-3-(2-phenylvinyl)-4,5-dihydro-1H-pyrazol-1-yl]quinoline

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID537639

More details:

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

2-[5-Phenyl-3-(2-phenylvinyl)-4,5-dihydro-1H-pyrazol-1-yl]chinolin [German] [ACD/IUPAC Name]
2-[5-Phényl-3-(2-phénylvinyl)-4,5-dihydro-1H-pyrazol-1-yl]quinoléine [French] [ACD/IUPAC Name]
2-[5-Phenyl-3-(2-phenylvinyl)-4,5-dihydro-1H-pyrazol-1-yl]quinoline [ACD/IUPAC Name]
Quinoline, 2-[4,5-dihydro-5-phenyl-3-(2-phenylethenyl)-1H-pyrazol-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1446.55
ACD/KOC (pH 5.5): 4376.47
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5221.09
ACD/KOC (pH 7.4): 15796.18
Polar Surface Area: 28 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 328.5±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-009 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):  0.002316
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -8.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.7816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2511
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4884
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8344 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.4344 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+008
      Log Koc:  8.137 

 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 = 4.338 (BCF = 2.177e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.066E+007  hours   (1.278E+006 days)
    Half-Life from Model Lake : 3.345E+008  hours   (1.394E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0137          1.59         1000       
   Water     1.87            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  64.4            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

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