ChemSpider 2D Image | BY7920000 | C6H2F5N

BY7920000

  • Molecular FormulaC6H2F5N
  • Average mass183.079 Da
  • Monoisotopic mass183.010742 Da
  • ChemSpider ID21106528

More details:






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

2,3,4,5,6-Pentafluoroaniline
212-234-2 [EINECS]
771-60-8 [RN]
Benzenamine, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
BY7920000
Pentafluoranilin [German] [ACD/IUPAC Name]
Pentafluoroaniline [ACD/IUPAC Name]
Pentafluoroaniline [French] [ACD/IUPAC Name]
(Pentafluoroaniline)
(pentafluorophenyl)amine
More...

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

MFCD00007643 [DBID]
MS06IL3Y2Q [DBID]
103713_ALDRICH [DBID]
76670_FLUKA [DBID]
UNII:MS06IL3Y2Q [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 156.4±35.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.453
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: 2.65
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.30
ACD/KOC (pH 5.5): 300.23
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.30
ACD/KOC (pH 7.4): 300.23
Polar Surface Area: 26 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 112.8±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59  (Modified Grain method)
    MP  (exp database):  35-36 deg C
    BP  (exp database):  153 deg C
    Subcooled liquid VP: 3.18 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):  893.7
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.981E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.6233
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5583
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 5.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  1.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  1.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4953 E-12 cm3/molecule-sec
      Half-Life =     1.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.8
      Log Koc:  2.752 

 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 = 0.900 (BCF = 7.944)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.422  hours
    Half-Life from Model Lake :      150.8  hours   (6.283 days)

 Removal In Wastewater Treatment:
    Total removal:              16.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               14.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.06            39.5         1000       
   Water     33.7            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 420 hr




                    

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