ChemSpider 2D Image | 2,4-Difluoroaniline | C6H5F2N

2,4-Difluoroaniline

  • Molecular FormulaC6H5F2N
  • Average mass129.107 Da
  • Monoisotopic mass129.039001 Da
  • ChemSpider ID9328

More details:

Featured data source
The Merck Index Online

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

2,4-Difluoranilin [German] [ACD/IUPAC Name]
2,4-Difluoroaniline [ACD/IUPAC Name]
2,4-Difluoroaniline [French] [ACD/IUPAC Name]
2,4-Difluorobenzenamine
206-687-5 [EINECS]
367-25-9 [RN]
Benzenamine, 2,4-difluoro- [ACD/Index Name]
ZR BF DF [WLN]
[367-25-9] [RN]
1-Amino-2,4-difluorobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40P93L7KWD [DBID]
36870_FLUKA [DBID]
AI3-52650 [DBID]
BRN 2802556 [DBID]
CCRIS 4621 [DBID]
CCRIS 4693 [DBID]
D101400_ALDRICH [DBID]
MFCD00007648 [DBID] [MDL number]
NCGC00091684-01 [DBID]
NSC 10297 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 168.4±20.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.04
ACD/KOC (pH 5.5): 154.49
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 155.37
Polar Surface Area: 26 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 100.1±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) =  1.48
    Log Kow (Exper. database match) =  1.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.5 deg C
    BP  (exp database):  170 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4486
       log Kow used: 1.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-006  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (exp database)
  Log Kaw used:  -3.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9650  (months      )
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 5.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  8.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  6.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2642 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.486 (BCF = 3.061)
       log Kow used: 1.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.61  hours   (1.651 days)
    Half-Life from Model Lake :      527.4  hours   (21.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            20.9         1000       
   Water     41.8            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 724 hr

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