ChemSpider 2D Image | 2-[(Z)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]hydrazinecarboxamide | C8H9N3O2

2-[(Z)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]hydrazinecarboxamide

  • Molecular FormulaC8H9N3O2
  • Average mass179.176 Da
  • Monoisotopic mass179.069473 Da
  • ChemSpider ID4510392

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(Z)-(6-Oxo-2,4-cyclohexadien-1-yliden)methyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[(Z)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]hydrazinecarboxamide [ACD/IUPAC Name]
2-[(Z)-(6-Oxo-2,4-cyclohexadién-1-ylidène)méthyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[(Z)-(6-oxo-2,4-cyclohexadien-1-ylidene)methyl]- [ACD/Index Name]
2-hydroxybenzaldehyde semicarbazone
3030-97-5 [RN]
Hydrazinecarboxamide, 2-[ (2-hydroxyphenyl)methylene]-
MFCD00464912 [MDL number]
o-Hydroxybenzaldehyde semicarbazone
Salicylaldehyde, semicarbazone

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

NSC1604 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.33
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.30
Polar Surface Area: 84 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 81.8±3.0 dyne/cm
Molar Volume: 125.2±3.0 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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-006  (Modified Grain method)
    Subcooled liquid VP: 6.63E-005 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):  7.595e+004
       log Kow used: -1.69 (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
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.5028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0766
 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):  0.00884 Pa (6.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000339 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5030 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.19
      Log Koc:  1.625 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.477E+011  hours   (3.949E+010 days)
    Half-Life from Model Lake : 1.034E+013  hours   (4.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.98e-008       2.18         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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