ChemSpider 2D Image | (2Z)-2-{3-[(E)-(Carbamoylhydrazono)methyl]-4-hydroxy-5-methoxybenzylidene}hydrazinecarboxamide | C11H14N6O4

(2Z)-2-{3-[(E)-(Carbamoylhydrazono)methyl]-4-hydroxy-5-methoxybenzylidene}hydrazinecarboxamide

  • Molecular FormulaC11H14N6O4
  • Average mass294.267 Da
  • Monoisotopic mass294.107666 Da
  • ChemSpider ID17978183

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{3-[(E)-(Carbamoylhydrazono)methyl]-4-hydroxy-5-methoxybenzyliden}hydrazincarboxamid [German] [ACD/IUPAC Name]
(2Z)-2-{3-[(E)-(Carbamoylhydrazono)methyl]-4-hydroxy-5-methoxybenzylidene}hydrazinecarboxamide [ACD/IUPAC Name]
(2Z)-2-{3-[(E)-(Carbamoylhydrazono)méthyl]-4-hydroxy-5-méthoxybenzylidène}hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[[3-[(E)-[2-(aminocarbonyl)hydrazinylidene]methyl]-4-hydroxy-5-methoxyphenyl]methylene]-, (2Z)- [ACD/Index Name]
N-(2-{5-[(1E)-2-(aminocarbonylamino)-2-azavinyl]-4-hydroxy-3-methoxyphenyl}(1Z)-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: 1.659
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.47
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.53
Polar Surface Area: 164 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 66.7±7.0 dyne/cm
Molar Volume: 191.1±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.45E-010 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):  486.2
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -24.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.8794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8906
 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):  9.93E-008 Pa (7.45E-010 mm Hg)
  Log Koa (Koawin est  ): 24.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  1.89E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1755 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2621
      Log Koc:  3.418 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+023  hours   (9.341E+021 days)
    Half-Life from Model Lake : 2.446E+024  hours   (1.019E+023 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       1.09e-016       2.78         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr

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