ChemSpider 2D Image | (1Z)-1-(4-sec-Butoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine | C18H20N4O6

(1Z)-1-(4-sec-Butoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine

  • Molecular FormulaC18H20N4O6
  • Average mass388.375 Da
  • Monoisotopic mass388.138275 Da
  • ChemSpider ID4866382

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-(4-sec-Butoxy-3-methoxybenzyliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1Z)-1-(4-sec-Butoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1Z)-1-(4-sec-Butoxy-3-méthoxybenzylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-(1-methylpropoxy)-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
(1Z)-1-[4-(butan-2-yloxy)-3-methoxybenzylidene]-2-(2,4-dinitrophenyl)hydrazine
4-sec-butoxy-3-methoxybenzaldehyde {2,4-dinitrophenyl}hydrazone
592547-24-5 [RN]
AKOS000400221
JCJZTJSAGPGOJX-ODLFYWEKSA-N
MolPort-019-729-665
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/41890336 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3352.86
    ACD/KOC (pH 5.5): 11616.78
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3352.61
    ACD/KOC (pH 7.4): 11615.94
    Polar Surface Area: 134 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 295.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-008 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):  0.7142
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8855  (months      )
   Biowin4 (Primary Survey Model) :   3.2249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3885
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1541
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  39.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6057 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.484E+004
      Log Koc:  4.395 

 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 = 2.288 (BCF = 194.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+009  hours   (4.181E+007 days)
    Half-Life from Model Lake : 1.095E+010  hours   (4.561E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000383        4.04         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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