ChemSpider 2D Image | 2,4-Dinitrophenylhydrazine | C6H6N4O4

2,4-Dinitrophenylhydrazine

  • Molecular FormulaC6H6N4O4
  • Average mass198.136 Da
  • Monoisotopic mass198.038910 Da
  • ChemSpider ID3001507

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

(2,4-Dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(2,4-Dinitrophenyl)hydrazine [ACD/IUPAC Name]
(2,4-Dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
119-26-6 [RN]
2,4-Dinitrophenylhydrazine [Wiki]
2,4-DNPH
204-309-3 [EINECS]
Brady's reagent
DNPH
Hydrazine, (2,4-dinitrophenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1N39KD7QPJ [DBID]
MV3325000 [DBID]
UNII:1N39KD7QPJ [DBID]
18189_FLUKA [DBID]
42210_FLUKA [DBID]
AI3-08919 [DBID]
BRN 0615586 [DBID]
C11283 [DBID]
CCRIS 3140 [DBID]
CCRIS 4693 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 378.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.8±25.1 °C
Index of Refraction: 1.731
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.08
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 112.14
Polar Surface Area: 130 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 87.6±3.0 dyne/cm
Molar Volume: 119.7±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-013  (Modified Grain method)
    Subcooled liquid VP: 9.56E-011 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):  4.616e+005
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4395e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.859E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -20.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.0888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1020
 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):  1.27E-008 Pa (9.56E-011 mm Hg)
  Log Koa (Koawin est  ): 19.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  1.13E+007 
   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 =   1.1398 E-12 cm3/molecule-sec
      Half-Life =     9.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.606 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    :  503.1
      Log Koc:  2.702 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.416E+019  hours   (1.007E+018 days)
    Half-Life from Model Lake : 2.636E+020  hours   (1.098E+019 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       6.36e-012       225          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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