ChemSpider 2D Image | 4,6-Diphenyl-N'-[(E)-phenylmethylene]-2-pyrimidinecarbohydrazide | C24H18N4O

4,6-Diphenyl-N'-[(E)-phenylmethylene]-2-pyrimidinecarbohydrazide

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID4490075

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Pyrimidinecarboxylic acid, 4,6-diphenyl-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
4,6-Diphenyl-N'-[(E)-phenylmethylen]-2-pyrimidincarbohydrazid [German] [ACD/IUPAC Name]
4,6-Diphenyl-N'-[(E)-phenylmethylene]-2-pyrimidinecarbohydrazide [ACD/IUPAC Name]
4,6-Diphényl-N'-[(E)-phénylméthylène]-2-pyrimidinecarbohydrazide [French] [ACD/IUPAC Name]
4,6-diphenyl-N'-[(E)-phenylmethylidene]pyrimidine-2-carbohydrazide
4,6-Diphenyl-pyrimidine-2-carboxylic acid benzylidene-hydrazide
N-((1E)-2-phenyl-1-azavinyl)(4,6-diphenylpyrimidin-2-yl)carboxamide

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

BAS 00232031 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1335.31
ACD/KOC (pH 5.5): 6010.08
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1326.02
ACD/KOC (pH 7.4): 5968.22
Polar Surface Area: 67 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 320.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-014  (Modified Grain method)
    Subcooled liquid VP: 3.13E-011 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):  0.9638
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2920
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0032
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 17.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  7.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1332 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+006
      Log Koc:  6.058 

 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 = 2.577 (BCF = 377.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.444E+011  hours   (3.102E+010 days)
    Half-Life from Model Lake : 8.121E+012  hours   (3.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000565        13.4         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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