ChemSpider 2D Image | N'~1~,N'~4~-Bis[(E)-(2,3-dimethoxyphenyl)methylene]succinohydrazide | C22H26N4O6

N'1,N'4-Bis[(E)-(2,3-dimethoxyphenyl)methylene]succinohydrazide

  • Molecular FormulaC22H26N4O6
  • Average mass442.465 Da
  • Monoisotopic mass442.185242 Da
  • ChemSpider ID7886642

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanedioic acid, bis[2-[(1E)-(2,3-dimethoxyphenyl)methylene]hydrazide] [ACD/Index Name]
N'1,N'4-Bis[(E)-(2,3-dimethoxyphenyl)methylen]succinohydrazid [German] [ACD/IUPAC Name]
N'1,N'4-Bis[(E)-(2,3-dimethoxyphenyl)methylene]succinohydrazide [ACD/IUPAC Name]
N'1,N'4-Bis[(E)-(2,3-diméthoxyphényl)méthylène]succinohydrazide [French] [ACD/IUPAC Name]
525580-48-7 [RN]
GORRYZLPAQLMRZ-RNIAWFEPSA-N
MFCD02054207
N,N'-bis[(E)-(2,3-dimethoxyphenyl)methylideneamino]butanediamide
N'1,N'4-bis[(1E)-(2,3-dimethoxyphenyl)methylene]succinohydrazide
N'1,N'4-bis[(E)-(2,3-dimethoxyphenyl)methylidene]butanedihydrazide

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

AK-968/40389133 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.557
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.80
    ACD/KOC (pH 5.5): 385.74
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.80
    ACD/KOC (pH 7.4): 385.74
    Polar Surface Area: 120 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 365.3±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-012 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):  411
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -16.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0645
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9889  (months      )
   Biowin4 (Primary Survey Model) :   3.5178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7754
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 16.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  1.51E+004 
   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 = 111.9235 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 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    :  9.404E+005
      Log Koc:  5.973 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.037E+014  hours   (2.515E+013 days)
    Half-Life from Model Lake : 6.586E+015  hours   (2.744E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.3e-005        2.29         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement