ChemSpider 2D Image | N'~1~,N'~6~-Bis(3-methylbenzoyl)hexanedihydrazide | C22H26N4O4

N'1,N'6-Bis(3-methylbenzoyl)hexanedihydrazide

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2367673

More details:






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

Hexanedioic acid, bis[2-(3-methylbenzoyl)hydrazide] [ACD/Index Name]
N'1,N'6-Bis(3-methylbenzoyl)hexandihydrazid [German] [ACD/IUPAC Name]
N'1,N'6-Bis(3-methylbenzoyl)hexanedihydrazide [ACD/IUPAC Name]
N'1,N'6-Bis(3-méthylbenzoyl)hexanedihydrazide [French] [ACD/IUPAC Name]
142969-12-8 [RN]
1-N',6-N'-bis(3-methylbenzoyl)hexanedihydrazide
3-methyl-N'-{6-[2-(3-methylbenzoyl)hydrazino]-6-oxohexanoyl}benzohydrazide
AC1MJK5M
AGN-PC-0KPF9I
ARONIS021018
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11285836 [DBID]
BAS 00632596 [DBID]
ZINC08396586 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 762.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 255.1±33.0 °C
    Index of Refraction: 1.577
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.61
    ACD/KOC (pH 5.5): 188.67
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.60
    ACD/KOC (pH 7.4): 188.51
    Polar Surface Area: 116 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 341.5±3.0 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) =  2.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  771.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  339.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.17E-019  (Modified Grain method)
        Subcooled liquid VP: 1.94E-015 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):  24.96
           log Kow used: 2.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  49372 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.51E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.119E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.37  (KowWin est)
      Log Kaw used:  -20.647  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.017
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6615
       Biowin2 (Non-Linear Model)     :   0.1590
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1424  (months      )
       Biowin4 (Primary Survey Model) :   3.1185  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5357
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5669
     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):  2.59E-013 Pa (1.94E-015 mm Hg)
      Log Koa (Koawin est  ): 23.017
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.16E+007 
           Octanol/air (Koa) model:  2.55E+010 
       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 =  37.3139 E-12 cm3/molecule-sec
          Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.440 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    :  1.695E+004
          Log Koc:  4.229 
    
     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 = 1.125 (BCF = 13.33)
           log Kow used: 2.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.51E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.153E+019  hours   (8.97E+017 days)
        Half-Life from Model Lake : 2.349E+020  hours   (9.786E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.78  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.68  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       4.51e-007       6.88         1000       
       Water     16.4            1.44e+003    1000       
       Soil      83.5            2.88e+003    1000       
       Sediment  0.111           1.3e+004     0          
         Persistence Time: 2.25e+003 hr
    
    
    
    
                        

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