ChemSpider 2D Image | (2E)-2-(2,4,6-Trimethyl-3,5-dinitrobenzylidene)hydrazinecarboxamide | C11H13N5O5

(2E)-2-(2,4,6-Trimethyl-3,5-dinitrobenzylidene)hydrazinecarboxamide

  • Molecular FormulaC11H13N5O5
  • Average mass295.251 Da
  • Monoisotopic mass295.091675 Da
  • ChemSpider ID7895914

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,4,6-Trimethyl-3,5-dinitrobenzyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(2,4,6-Trimethyl-3,5-dinitrobenzylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(2,4,6-Triméthyl-3,5-dinitrobenzylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[(2,4,6-trimethyl-3,5-dinitrophenyl)methylene]-, (2E)- [ACD/Index Name]
[(E)-(2,4,6-trimethyl-3,5-dinitrophenyl)methylideneamino]urea
2,4,6-trimethyl-3,5-dinitrobenzaldehyde semicarbazone
299405-55-3 [RN]
N-[(1E)-2-(2,4,6-trimethyl-3,5-dinitrophenyl)-1-azavinyl]aminoamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 70.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.73
    ACD/KOC (pH 5.5): 345.84
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.71
    ACD/KOC (pH 7.4): 345.55
    Polar Surface Area: 159 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 63.8±7.0 dyne/cm
    Molar Volume: 192.8±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-017  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  205.6
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -22.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.1063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8979
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 22.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  1.69E+010 
   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 =   5.4635 E-12 cm3/molecule-sec
      Half-Life =     1.958 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.493 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    :  2749
      Log Koc:  3.439 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+021  hours   (9.208E+019 days)
    Half-Life from Model Lake : 2.411E+022  hours   (1.005E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.19e-010       47           1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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