ChemSpider 2D Image | MFCD00191364 | C7H6N4O4

MFCD00191364

  • Molecular FormulaC7H6N4O4
  • Average mass210.147 Da
  • Monoisotopic mass210.038910 Da
  • ChemSpider ID63821

More details:

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

1-(2,4-dinitrophenyl)-2-methylidenehydrazine
1081-15-8 [RN]
200-835-2 [EINECS]
Formaldehyd(2,4-dinitrophenyl)hydrazon [German] [ACD/IUPAC Name]
Formaldehyde (2,4-dinitrophenyl)hydrazone [ACD/IUPAC Name]
Formaldehyde 2,4-dinitrophenylhydrazone
Formaldéhyde-(2,4-dinitrophényl)hydrazone [French] [ACD/IUPAC Name]
Formaldehyde, (2,4-dinitrophenyl)hydrazone
Formaldehyde, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
Formaldehyde-2,4-dinitrophenylhydrazone
More...

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

750330 [DBID]
429627_SIAL [DBID]
442597_SUPELCO [DBID]
A0603/0027898 [DBID]
AI3-16294 [DBID]
BCR546_FLUKA [DBID]
NSC404128 [DBID]
NSC48464 [DBID]
ZINC04401921 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1981 (estimated with error: 83) NIST Spectra mainlib_241839, replib_61520

    • Retention Index (Normal Alkane):

      1990 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 250 C; CAS no: 1081158; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Linko, R.R.; Kallio, H.; Rainio, K., Gas-liquid chromatographic analysis of 2,4-dinitrophenylhydrazones of monocarbonyl compounds in carrots using glass capillary columns, J. Chromatogr., 155, 1978, 191-194.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 357.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±30.7 °C
Index of Refraction: 1.648
Molar Refractivity: 49.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.40
ACD/KOC (pH 5.5): 419.61
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.36
ACD/KOC (pH 7.4): 419.11
Polar Surface Area: 116 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 136.1±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  2.81e+004
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6885.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -18.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  1.37E+005 
   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 =   2.0738 E-12 cm3/molecule-sec
      Half-Life =     5.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.891 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    :  927.9
      Log Koc:  2.968 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.885E+016  hours   (1.619E+015 days)
    Half-Life from Model Lake : 4.238E+017  hours   (1.766E+016 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       2.47e-009       124          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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