ChemSpider 2D Image | 2,2-Diphenyl-N'-[(2Z,3E)-4-phenyl-3-buten-2-ylidene]acetohydrazide | C24H22N2O

2,2-Diphenyl-N'-[(2Z,3E)-4-phenyl-3-buten-2-ylidene]acetohydrazide

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID4792928
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2-Diphenyl-N'-[(2Z,3E)-4-phenyl-3-buten-2-yliden]acetohydrazid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N'-[(2Z,3E)-4-phenyl-3-buten-2-ylidene]acetohydrazide [ACD/IUPAC Name]
2,2-Diphényl-N'-[(2Z,3E)-4-phényl-3-butén-2-ylidène]acétohydrazide [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl-, 2-[(1Z,2E)-1-methyl-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
2,2-diphenyl-N'-[(2Z,3E)-4-phenylbut-3-en-2-ylidene]acetohydrazide
2,2-diphenyl-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
314764-99-3 [RN]
benzeneacetic acid, a-phenyl-, (1-methyl-3-phenyl-2-propenylidene)hydrazide
c24h22n2o
Diphenyl-acetic acid (1-methyl-3-phenyl-allylidene)-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32547008 [DBID]
EU-0019872 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7139.44
ACD/KOC (pH 5.5): 19954.23
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7139.90
ACD/KOC (pH 7.4): 19955.54
Polar Surface Area: 41 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 339.1±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.03268
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2161
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2488
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6073 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.2073 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.089E+006
      Log Koc:  6.851 

 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 = 4.034 (BCF = 1.082e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.252E+007  hours   (3.022E+006 days)
    Half-Life from Model Lake : 7.911E+008  hours   (3.296E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0126          3.04         1000       
   Water     3               900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  53.5            8.1e+003     0          
     Persistence Time: 3.26e+003 hr




                    

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