ChemSpider 2D Image | 2-Fluoro-4-iodoaniline | C6H5FIN

2-Fluoro-4-iodoaniline

  • Molecular FormulaC6H5FIN
  • Average mass237.014 Da
  • Monoisotopic mass236.945068 Da
  • ChemSpider ID161430

More details:

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

29632-74-4 [RN]
2-Fluor-4-iodanilin [German] [ACD/IUPAC Name]
2-Fluoro-4-iodoaniline [ACD/IUPAC Name]
2-Fluoro-4-iodoaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-fluoro-4-iodo- [ACD/Index Name]
(2-fluoro-4-iodophenyl)amine
1-[(trifluoromethyl)sulphonyl]-1H-imidazole
29540-81-6 [RN]
2-Fluoro-4-Iodo Aniline
2-Fluoro-4-Iodo Aniline (en)
More...

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

MFCD00011738 [DBID]
306606_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC146507 [DBID]
ZINC00409350 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 248.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.2±23.2 °C
Index of Refraction: 1.657
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.33
ACD/KOC (pH 5.5): 730.62
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.39
ACD/KOC (pH 7.4): 731.20
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 118.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00832  (Modified Grain method)
    Subcooled liquid VP: 0.0167 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):  228.3
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-007  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.117
      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):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4927
   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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 7.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0022 E-12 cm3/molecule-sec
      Half-Life =     0.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (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 = 1.182 (BCF = 15.19)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      466.2  hours   (19.42 days)
    Half-Life from Model Lake :       5215  hours   (217.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           21.4         1000       
   Water     21.7            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement