ChemSpider 2D Image | 2-Fluoro-4-iodotoluene | C7H6FI

2-Fluoro-4-iodotoluene

  • Molecular FormulaC7H6FI
  • Average mass236.025 Da
  • Monoisotopic mass235.949814 Da
  • ChemSpider ID110087

More details:

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

254-740-6 [EINECS]
2-Fluor-4-iod-1-methylbenzol [German] [ACD/IUPAC Name]
2-Fluoro-4-iodo-1-methylbenzene [ACD/IUPAC Name]
2-Fluoro-4-iodo-1-méthylbenzène [French] [ACD/IUPAC Name]
2-Fluoro-4-iodotoluene
39998-81-7 [RN]
Benzene, 2-fluoro-4-iodo-1-methyl- [ACD/Index Name]
IR CF D1 [WLN]
[39998-81-7] [RN]
2-Fluoro-4-Iodotoluene (en)
More...

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

288802_ALDRICH [DBID]
CCRIS 4421 [DBID]
CCRIS 4693 [DBID]
MFCD00001045 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 202.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.581
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.82
ACD/KOC (pH 5.5): 2063.22
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.82
ACD/KOC (pH 7.4): 2063.22
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 132.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.214  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.98
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.671 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-003  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.120E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8788
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1508  (months      )
   Biowin4 (Primary Survey Model) :   3.3251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2906
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  26.3 Pa (0.197 mm Hg)
  Log Koa (Koawin est  ): 5.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  3.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-006 
       Mackay model           :  9.14E-006 
       Octanol/air (Koa) model:  2.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1101 E-12 cm3/molecule-sec
      Half-Life =     5.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.309 (BCF = 203.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.744  hours
    Half-Life from Model Lake :      147.8  hours   (6.16 days)

 Removal In Wastewater Treatment:
    Total removal:              72.41  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    18.84  percent
    Total to Air:               53.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.54            122          1000       
   Water     10.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  2.56            1.3e+004     0          
     Persistence Time: 816 hr

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