ChemSpider 2D Image | (2E)-1-(2,4-Dinitrophenyl)-2-(1-{4-[(6-methylheptyl)oxy]phenyl}ethylidene)hydrazine | C22H28N4O5

(2E)-1-(2,4-Dinitrophenyl)-2-(1-{4-[(6-methylheptyl)oxy]phenyl}ethylidene)hydrazine

  • Molecular FormulaC22H28N4O5
  • Average mass428.482 Da
  • Monoisotopic mass428.205963 Da
  • ChemSpider ID7874598

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,4-Dinitrophenyl)-2-(1-{4-[(6-methylheptyl)oxy]phenyl}ethyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(1-{4-[(6-methylheptyl)oxy]phenyl}ethylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(1-{4-[(6-méthylheptyl)oxy]phényl}éthylidène)hydrazine [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[(6-methylheptyl)oxy]phenyl]-, 2-(2,4-dinitrophenyl)hydrazone, (1E)- [ACD/Index Name]
{(1E)-2-[4-(6-methylheptyloxy)phenyl]-1-azaprop-1-enyl}(2,4-dinitrophenyl)amine
N-(2,4-Dinitro-phenyl)-N'-{1-[4-(6-methyl-heptyloxy)-phenyl]-ethylidene}-hydrazine

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

A1853/0078000 [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: 551.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81454.29
ACD/KOC (pH 5.5): 113974.33
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81457.69
ACD/KOC (pH 7.4): 113979.09
Polar Surface Area: 125 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 353.5±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-009 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):  0.0003677
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.729E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -8.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0654
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8550  (months      )
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3567
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6198 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.242E+005
      Log Koc:  5.795 

 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 = 4.208 (BCF = 1.616e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+007  hours   (6.32E+005 days)
    Half-Life from Model Lake : 1.655E+008  hours   (6.895E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0279          5.75         1000       
   Water     1.33            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.5            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

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