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Search term: 139512-70-2 (Found by approved synonym)
ChemSpider 2D Image | 4-Chlor-5-fluorbenzol-1,2-diamin | C6H6ClFN2

4-Chlor-5-fluorbenzol-1,2-diamin

  • Molecular FormulaC6H6ClFN2
  • Average mass160.577 Da
  • Monoisotopic mass160.020355 Da
  • ChemSpider ID642927

More details:

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

1,2-Benzenediamine, 4-chloro-5-fluoro- [ACD/Index Name]
1,2-Benzenediamine,4-chloro-5-fluoro-
132942-81-5 [RN]
139512-70-2 [RN]
2-amino-4-chloro-5-fluorophenylamine
4-Chlor-5-fluor-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4-Chlor-5-fluorbenzol-1,2-diamin
4-Chloro-1,2-diamino-5-fluorobenzene
4-Chloro-5-fluoro-1,2-benzenediamine [ACD/IUPAC Name]
4-Chloro-5-fluoro-1,2-benzènediamine [French] [ACD/IUPAC Name]
More...

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

MFCD00042485 [DBID]
CCRIS 4693 [DBID]
ZINC00152701 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar A13953
      26-36/37 Alfa Aesar A13953
      6.1 Alfa Aesar A13953
      Danger Alfa Aesar A13953
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13953
      H311-H302-H332-H315-H319-H335 Alfa Aesar A13953
      P280h-P305+P351+P338-P309-P310 Alfa Aesar A13953
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13953

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

Density: 1.5±0.1 g/cm3
Boiling Point: 316.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 145.0±26.5 °C
Index of Refraction: 1.639
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 171.96
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.91
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 110.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0024  (Modified Grain method)
    Subcooled liquid VP: 0.00669 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):  9448
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-010  atm-m3/mole
   Group Method:   2.13E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9609  (months      )
   Biowin4 (Primary Survey Model) :   3.2474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0410
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3127
 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):  0.892 Pa (0.00669 mm Hg)
  Log Koa (Koawin est  ): 8.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-006 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.00819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5000 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.483E+005  hours   (1.451E+004 days)
    Half-Life from Model Lake :   3.8E+006  hours   (1.583E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0208          3.98         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


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