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Search term: MF = 'C_{15}H_{14}N_{4}O_{6}'
ChemSpider 2D Image | (1E)-1-(3,4-Dimethoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine | C15H14N4O6

(1E)-1-(3,4-Dimethoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine

  • Molecular FormulaC15H14N4O6
  • Average mass346.295 Da
  • Monoisotopic mass346.091339 Da
  • ChemSpider ID7952582

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(3,4-Dimethoxybenzyliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(3,4-Dimethoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(3,4-Diméthoxybenzylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
1255930-14-3 [RN]
3,4-dimethoxybenzaldehyde {2,4-dinitrophenyl}hydrazone
BENZALDEHYDE, 3,4-DIMETHOXY-, (2,4-DINITROPHENYL)HYDRAZONE
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,4-dinitroaniline
NFZGKDZLCRVNPW-CXUHLZMHSA-N

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

AE-848/31937008 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 86.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 413.59
    ACD/KOC (pH 5.5): 2597.44
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 413.56
    ACD/KOC (pH 7.4): 2597.25
    Polar Surface Area: 134 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 248.4±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  20.22
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2364
   Biowin2 (Non-Linear Model)     :   0.0810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9785  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2625
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  1.21E-005 Pa (9.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  3.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3961 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4508
      Log Koc:  3.654 

 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 = 1.210 (BCF = 16.23)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+009  hours   (9.265E+007 days)
    Half-Life from Model Lake : 2.426E+010  hours   (1.011E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.02e-005       5.3          1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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