ChemSpider 2D Image | 1,2-Diamino-4,5-difluorobenzene | C6H6F2N2

1,2-Diamino-4,5-difluorobenzene

  • Molecular FormulaC6H6F2N2
  • Average mass144.122 Da
  • Monoisotopic mass144.049911 Da
  • ChemSpider ID2018412

More details:

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

1,2-Benzenediamine, 4,5-difluoro- [ACD/Index Name]
1,2-Diamino-4,5-difluorobenzene
4,5-Difluor-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4,5-Difluoro-1,2-benzenediamine [ACD/IUPAC Name]
4,5-Difluoro-1,2-benzènediamine [French] [ACD/IUPAC Name]
4,5-Difluoro-1,2-phenylenediamine
4,5-Difluorobenzene-1,2-diamine
76179-40-3 [RN]
(4,5-Difluoro-1,2-Phenylenediamine)
[76179-40-3] [RN]
More...

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

MFCD00061131 [DBID]
CCRIS 4693 [DBID]
ZINC02600068 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 282.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 126.0±16.6 °C
Index of Refraction: 1.593
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.36
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.21
ACD/KOC (pH 7.4): 97.32
Polar Surface Area: 52 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 102.4±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0192  (Modified Grain method)
    Subcooled liquid VP: 0.0335 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):  2.676e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41308 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 :   9.16E-010  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -7.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   3.4500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0192
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 7.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5658 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.97E+004  hours   (4154 days)
    Half-Life from Model Lake : 1.088E+006  hours   (4.532E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0593          3.44         1000       
   Water     48.9            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 1.03e+003 hr

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