ChemSpider 2D Image | 2,5-Hexanedione-bis(phenylhydrazone) | C18H22N4

2,5-Hexanedione-bis(phenylhydrazone)

  • Molecular FormulaC18H22N4
  • Average mass294.394 Da
  • Monoisotopic mass294.184448 Da
  • ChemSpider ID7851564
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,1'E)-1,1'-[(2E,5E)-2,5-Hexandiyliden]bis(2-phenylhydrazin) [German] [ACD/IUPAC Name]
(1E,1'E)-1,1'-[(2E,5E)-2,5-Hexanediylidene]bis(2-phenylhydrazine) [ACD/IUPAC Name]
(1E,1'E)-1,1'-[(2E,5E)-2,5-Hexanediylidène]bis(2-phénylhydrazine) [French] [ACD/IUPAC Name]
2,5-Hexanedione, bis(2-phenylhydrazone), (2E,5E)- [ACD/Index Name]
2,5-Hexanedione, bis(phenylhydrazone)
2,5-Hexanedione-bis(phenylhydrazone)
1095-15-4 [RN]
2,5-Hexanedione,2,5-di-2-phenylhydrazone
Acetonylacetone bis(phenylhydrazone)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 442.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1385.66
ACD/KOC (pH 5.5): 6071.64
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1466.51
ACD/KOC (pH 7.4): 6425.88
Polar Surface Area: 49 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 282.4±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.1114
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2110
 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):  0.000601 Pa (4.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4766 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.594E+005
      Log Koc:  5.556 

 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 = 3.876 (BCF = 7510)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.928E+005  hours   (2.887E+004 days)
    Half-Life from Model Lake : 7.558E+006  hours   (3.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00636         2.9          1000       
   Water     3.57            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  48.2            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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