ChemSpider 2D Image | 3-Chloro-4-fluorophenylhydrazine | C6H6ClFN2

3-Chloro-4-fluorophenylhydrazine

  • Molecular FormulaC6H6ClFN2
  • Average mass160.577 Da
  • Monoisotopic mass160.020355 Da
  • ChemSpider ID2018237

More details:

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

(3-Chlor-4-fluorphenyl)hydrazin [German] [ACD/IUPAC Name]
(3-Chloro-4-fluorophenyl)hydrazine [ACD/IUPAC Name]
(3-Chloro-4-fluorophényl)hydrazine [French] [ACD/IUPAC Name]
3-Chloro-4-fluorophenylhydrazine
84282-78-0 [RN]
Hydrazine, (3-chloro-4-fluorophenyl)- [ACD/Index Name]
ZMR CG DF [WLN]
[84282-78-0] [RN]
1-(3-CHLORO-4-FLUOROPHENYL)HYDRAZINE
175135-74-7 [RN]
More...

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

MFCD00042214 [DBID]
638374_ALDRICH [DBID]
ZINC00153199 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      HARMFUL Alfa Aesar L06879
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L06879

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

Density: 1.4±0.1 g/cm3
Boiling Point: 253.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.9±24.6 °C
Index of Refraction: 1.625
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 13.39
ACD/KOC (pH 5.5): 207.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.31
ACD/KOC (pH 7.4): 267.58
Polar Surface Area: 38 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 112.2±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0603  (Modified Grain method)
    Subcooled liquid VP: 0.0825 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):  2709
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2845e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  11 Pa (0.0825 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-007 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.85E-006 
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1288 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.7
      Log Koc:  2.365 

 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 = 0.562 (BCF = 3.648)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+005  hours   (4493 days)
    Half-Life from Model Lake : 1.177E+006  hours   (4.902E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0566          25.3         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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