ChemSpider 2D Image | 4-chloro-2-nitrophenylhydrazine | C6H6ClN3O2

4-chloro-2-nitrophenylhydrazine

  • Molecular FormulaC6H6ClN3O2
  • Average mass187.584 Da
  • Monoisotopic mass187.014847 Da
  • ChemSpider ID2502246

More details:

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

(4-Chlor-2-nitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(4-Chloro-2-nitrophenyl)hydrazine [ACD/IUPAC Name]
(4-Chloro-2-nitrophényl)hydrazine [French] [ACD/IUPAC Name]
1-(4-Chloro-2-nitrophenyl)hydrazine
4-chloro-2-nitrophenylhydrazine
Hydrazine, (4-chloro-2-nitrophenyl)- [ACD/Index Name]
(4-Chloro-2-nitro-phenyl)-hydrazine
54454-57-8 [RN]
MFCD00156320 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 317.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.7±25.1 °C
Index of Refraction: 1.698
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.85
ACD/KOC (pH 5.5): 239.51
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.97
ACD/KOC (pH 7.4): 241.42
Polar Surface Area: 84 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 119.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  1372
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -7.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1708
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3757
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 9.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  0.000798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.06 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5566 E-12 cm3/molecule-sec
      Half-Life =     6.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165
      Log Koc:  2.217 

 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 = 0.712 (BCF = 5.155)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+006  hours   (6.564E+004 days)
    Half-Life from Model Lake : 1.719E+007  hours   (7.161E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0052          165          1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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