ChemSpider 2D Image | Cinnamaldehyde (2,4-dinitrophenyl)hydrazone | C15H12N4O4

Cinnamaldehyde (2,4-dinitrophenyl)hydrazone

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID7843079

  • 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-[(2E)-3-phenyl-2-propen-1-yliden]hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-[(2E)-3-phényl-2-propén-1-ylidène]hydrazine [French] [ACD/IUPAC Name]
2-Propenal, 3-phenyl-, (2,4-dinitrophenyl)hydrazone
2-Propenal, 3-phenyl-, 2-(2,4-dinitrophenyl)hydrazone, (1E,2E)- [ACD/Index Name]
Cinnamaldehyde (2,4-dinitrophenyl)hydrazone
Cinnamaldehyde, (2,4-dinitrophenyl)hydrazone
1237-69-0 [RN]
((1E,3E)-4-phenyl-1-azabuta-1,3-dienyl)(2,4-dinitrophenyl)amine
(1E,2E)-3-Phenyl-2-propenal (2,4-dinitrophenyl)hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0445/0020499 [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: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1169.71
ACD/KOC (pH 5.5): 5466.75
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1169.69
ACD/KOC (pH 7.4): 5466.65
Polar Surface Area: 116 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 237.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-017  (Modified Grain method)
    Subcooled liquid VP: 3.94E-014 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):  265.1
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -19.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4214
   Biowin2 (Non-Linear Model)     :   0.1044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6738
 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):  5.25E-012 Pa (3.94E-014 mm Hg)
  Log Koa (Koawin est  ): 20.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+005 
       Octanol/air (Koa) model:  1.17E+008 
   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 =  61.3130 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9130 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.27E+005
      Log Koc:  5.104 

 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 = 0.380 (BCF = 2.399)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.033E+017  hours   (3.347E+016 days)
    Half-Life from Model Lake : 8.764E+018  hours   (3.652E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.4e-007        2.05         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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