ChemSpider 2D Image | 4-(2-{Hydroxy[bis(3-methylphenyl)]acetyl}-1-phenylhydrazino)-4-oxo-2-butenoate | C26H23N2O5

4-(2-{Hydroxy[bis(3-methylphenyl)]acetyl}-1-phenylhydrazino)-4-oxo-2-butenoate

  • Molecular FormulaC26H23N2O5
  • Average mass443.472 Da
  • Monoisotopic mass443.161255 Da
  • ChemSpider ID5365926

  • Charge - Charge

More details:

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

2-Butenedioic acid, mono[2-[2-hydroxy-2,2-bis(3-methylphenyl)acetyl]-1-phenylhydrazide], ion(1-) [ACD/Index Name]
4-(2-{Hydroxy[bis(3-methylphenyl)]acetyl}-1-phenylhydrazino)-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
4-(2-{Hydroxy[bis(3-methylphenyl)]acetyl}-1-phenylhydrazino)-4-oxo-2-butenoate [ACD/IUPAC Name]
4-{2-[2-Hydroxy-2,2-bis(3-méthylphényl)acétyl]-1-phénylhydrazino}-4-oxo-2-buténoate [French] [ACD/IUPAC Name]

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

ZINC01921352 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-020  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  3.456
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -15.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.1931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2417  (months      )
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2244
 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):  1.6E-014 Pa (1.2E-016 mm Hg)
  Log Koa (Koawin est  ): 18.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+008 
       Octanol/air (Koa) model:  2.14E+006 
   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 =  48.1865 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.1175 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2032
      Log Koc:  3.308 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.266E+014  hours   (1.361E+013 days)
    Half-Life from Model Lake : 3.562E+015  hours   (1.484E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0827          5.24         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.45            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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