ChemSpider 2D Image | 2,4-Diphenyl-6-[(2Z)-2-(1-phenylethylidene)hydrazino]pyrimidine | C24H20N4

2,4-Diphenyl-6-[(2Z)-2-(1-phenylethylidene)hydrazino]pyrimidine

  • Molecular FormulaC24H20N4
  • Average mass364.442 Da
  • Monoisotopic mass364.168793 Da
  • ChemSpider ID4496780

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Diphenyl-6-[(2Z)-2-(1-phenylethyliden)hydrazino]pyrimidin [German] [ACD/IUPAC Name]
2,4-Diphenyl-6-[(2Z)-2-(1-phenylethylidene)hydrazino]pyrimidine [ACD/IUPAC Name]
2,4-Diphényl-6-[(2Z)-2-(1-phényléthylidène)hydrazino]pyrimidine [French] [ACD/IUPAC Name]
Ethanone, 1-phenyl-, 2-(2,6-diphenyl-4-pyrimidinyl)hydrazone, (1Z)- [ACD/Index Name]
1-phenylethanone (2,6-diphenyl-4-pyrimidinyl)hydrazone
5474-71-5 [RN]
AC1NSTWX

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.6±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8006.04
ACD/KOC (pH 5.5): 19889.07
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10760.59
ACD/KOC (pH 7.4): 26732.06
Polar Surface Area: 50 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 322.7±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.05277
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1158
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  2.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4239 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.642E+006
      Log Koc:  6.215 

 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 = 3.792 (BCF = 6195)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.424E+008  hours   (2.677E+007 days)
    Half-Life from Model Lake : 7.008E+009  hours   (2.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00305         9.72         1000       
   Water     3.9             900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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