ChemSpider 2D Image | MFCD00440871 | C15H14N2O

MFCD00440871

  • Molecular FormulaC15H14N2O
  • Average mass238.285 Da
  • Monoisotopic mass238.110611 Da
  • ChemSpider ID7848701
  • Double-bond stereo - Double-bond stereo


More details:






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

1219-41-6 [RN]
Benzoic acid, 2-[(1E)-1-phenylethylidene]hydrazide [ACD/Index Name]
MFCD00440871
N'-[(1E)-1-Phenylethyliden]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-Phenylethylidene]benzohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-Phényléthylidène]benzohydrazide [French] [ACD/IUPAC Name]
14850-97-6 [RN]
Acetophenonebenzoylhydrazone
Benzoic acid (1-phenyl-ethylidene)-hydrazide
benzoic acid, (1-phenylethylidene)hydrazide
More...

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

AIDS008993 [DBID]
AIDS-008993 [DBID]
BAS 00125538 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.99
ACD/KOC (pH 5.5): 772.41
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.99
ACD/KOC (pH 7.4): 772.45
Polar Surface Area: 41 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 222.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.52E-006 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):  11.86
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2386
 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):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.0824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7405 E-12 cm3/molecule-sec
      Half-Life =     0.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.222E+004
      Log Koc:  4.087 

 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 = 2.333 (BCF = 215.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+006  hours   (5.93E+004 days)
    Half-Life from Model Lake : 1.553E+007  hours   (6.47E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00584         21.9         1000       
   Water     11.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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