ChemSpider 2D Image | 2,2'-({3-[(1Z)-N-(4,5-Diphenyl-1,3-oxazol-2-yl)ethanehydrazonoyl]phenyl}imino)diethanol | C27H28N4O3

2,2'-({3-[(1Z)-N-(4,5-Diphenyl-1,3-oxazol-2-yl)ethanehydrazonoyl]phenyl}imino)diethanol

  • Molecular FormulaC27H28N4O3
  • Average mass456.536 Da
  • Monoisotopic mass456.216156 Da
  • ChemSpider ID7851765
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2'-({3-[(1Z)-N-(4,5-Diphenyl-1,3-oxazol-2-yl)ethanehydrazonoyl]phenyl}imino)diethanol [ACD/IUPAC Name]
2,2'-({3-[(1Z)-N-(4,5-Diphenyl-1,3-oxazol-2-yl)ethanehydrazonoyl]phenyl}imino)diethanol [German] [ACD/IUPAC Name]
2,2'-({3-[(1Z)-N-(4,5-Diphényl-1,3-oxazol-2-yl)ethanehydrazonoyl]phényl}imino)diéthanol [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[bis(2-hydroxyethyl)amino]phenyl]-, 2-(4,5-diphenyl-2-oxazolyl)hydrazone, (1Z)- [ACD/Index Name]
3-(Di-(2-hydroxyethyl)amino)acetophenone (4,5-diphenyloxazol-2-yl)hydrazone
34744-36-0 [RN]
Ethanone, 1-(3-(bis(2-hydroxyethyl)amino)phenyl)-, (4,5-diphenyl-2-oxazolyl)hydrazone
IMET 98-69
ZIMET 98/69
Zimet 98-69

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.8±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 132.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 335.76
ACD/KOC (pH 5.5): 2183.53
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.40
ACD/KOC (pH 7.4): 2376.28
Polar Surface Area: 94 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 377.8±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-019  (Modified Grain method)
    Subcooled liquid VP: 5.26E-016 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):  0.1202
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0955
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8485
 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):  7.01E-014 Pa (5.26E-016 mm Hg)
  Log Koa (Koawin est  ): 21.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+007 
       Octanol/air (Koa) model:  2.1E+009 
   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 = 229.8571 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  2.715E+005
      Log Koc:  5.434 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.968E+015  hours   (3.32E+014 days)
    Half-Life from Model Lake : 8.693E+016  hours   (3.622E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00329         1.12         1000       
   Water     9.61            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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