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Search term: MF = 'C_{26}H_{23}N_{5}O'

ChemSpider 2D Image | N-{(Z)-(4-Biphenylylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}benzamide | C26H23N5O

N-{(Z)-(4-Biphenylylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}benzamide

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID1293968

More details:






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

Benzamide, N-[(1E)-([1,1'-biphenyl]-4-ylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-
Benzamide, N-[(1Z)-([1,1'-biphenyl]-4-ylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
N-{(E)-(Biphenyl-4-ylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylene}benzamide
N-{(Z)-(4-Biphenylylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylen}benzamid [German] [ACD/IUPAC Name]
N-{(Z)-(4-Biphenylylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}benzamide [ACD/IUPAC Name]
N-{(Z)-(4-Biphénylylamino)[(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}benzamide [French] [ACD/IUPAC Name]
(2E)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-phenyl-3-[(4-phenylphenyl)amino]-2-azaprop-2-en-1-one
(NE)-N-[[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-(4-PHENYLANILINO)METHYLIDENE]BENZAMIDE
(NZ)-N-[[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-(4-PHENYLANILINO)METHYLIDENE]BENZAMIDE
351337-25-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04663293 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 330.9±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 127.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3833.36
ACD/KOC (pH 5.5): 12785.54
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3833.41
ACD/KOC (pH 7.4): 12785.68
Polar Surface Area: 79 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 355.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  0.2667
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4449
   Biowin2 (Non-Linear Model)     :   0.1152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8921  (months      )
   Biowin4 (Primary Survey Model) :   2.8956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6510
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4582
 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):  5.68E-009 Pa (4.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  528 
       Octanol/air (Koa) model:  2.91E+005 
   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 =  70.2048 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 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    :  8.099E+006
      Log Koc:  6.908 

 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 = 2.840 (BCF = 691.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+012  hours   (6.1E+010 days)
    Half-Life from Model Lake : 1.597E+013  hours   (6.655E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000134        3.66         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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