ChemSpider 2D Image | 2,2-Dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]hydrazinecarbohydrazonamide | C8H11N5O4

2,2-Dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]hydrazinecarbohydrazonamide

  • Molecular FormulaC8H11N5O4
  • Average mass241.204 Da
  • Monoisotopic mass241.081100 Da
  • ChemSpider ID5230636

More details:

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

2,2-Dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-yliden)methyl]hydrazincarbohydrazonamid [German] [ACD/IUPAC Name]
2,2-Dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]hydrazinecarbohydrazonamide [ACD/IUPAC Name]
2,2-Dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadién-1-ylidène)méthyl]hydrazinecarbohydrazonamide [French] [ACD/IUPAC Name]
Hydrazinecarbohydrazonamide, 2,2-dihydroxy-N'-[(2-hydroxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 462.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.4±6.0 kJ/mol
Flash Point: 233.3±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 55.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -4.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 81.2±7.0 dyne/cm
Molar Volume: 143.8±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) =  -4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-012 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):  1e+006
       log Kow used: -4.25 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.25  (KowWin est)
  Log Kaw used:  -25.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.5618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8036  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0748
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2829
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 21.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  1.31E+009 
   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 = 201.8205 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.73
      Log Koc:  1.730 

 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: -4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.524E+024  hours   (1.469E+023 days)
    Half-Life from Model Lake : 3.845E+025  hours   (1.602E+024 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       5.17e-015       1.22         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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