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Search term: MF = 'C_{19}H_{16}N_{6}'
ChemSpider 2D Image | 2-Phenyl-4-(2-phenylhydrazino)-6-(1H-pyrazol-1-yl)pyrimidine | C19H16N6

2-Phenyl-4-(2-phenylhydrazino)-6-(1H-pyrazol-1-yl)pyrimidine

  • Molecular FormulaC19H16N6
  • Average mass328.371 Da
  • Monoisotopic mass328.143646 Da
  • ChemSpider ID696306

More details:

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

2-Phenyl-4-(2-phenylhydrazino)-6-(1H-pyrazol-1-yl)pyrimidin [German] [ACD/IUPAC Name]
2-Phenyl-4-(2-phenylhydrazino)-6-(1H-pyrazol-1-yl)pyrimidine [ACD/IUPAC Name]
2-Phényl-4-(2-phénylhydrazino)-6-(1H-pyrazol-1-yl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-phenyl-4-(2-phenylhydrazinyl)-6-(1H-pyrazol-1-yl)- [ACD/Index Name]
2-PHENYL-4-(2-PHENYLHYDRAZIN-1-YL)-6-(1H-PYRAZOL-1-YL)PYRIMIDINE
2-PHENYL-4-(2-PHENYLHYDRAZIN-1-YL)-6-(PYRAZOL-1-YL)PYRIMIDINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.9±27.9 °C
Index of Refraction: 1.692
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.07
ACD/KOC (pH 5.5): 794.83
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.57
ACD/KOC (pH 7.4): 819.63
Polar Surface Area: 68 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 258.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  50.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1247.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -16.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.8748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5227
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 19.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  5.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2315 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 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 = 1.300 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+015  hours   (9.716E+013 days)
    Half-Life from Model Lake : 2.544E+016  hours   (1.06E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.18e-010       2.64         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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