ChemSpider 2D Image | 1-Fluoro-4-(iodomethyl)benzene | C7H6FI

1-Fluoro-4-(iodomethyl)benzene

  • Molecular FormulaC7H6FI
  • Average mass236.025 Da
  • Monoisotopic mass235.949814 Da
  • ChemSpider ID87571

More details:

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

1-Fluor-4-(iodmethyl)benzol [German] [ACD/IUPAC Name]
1-Fluoro-4-(iodomethyl)benzene [ACD/IUPAC Name]
1-Fluoro-4-(iodométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-fluoro-4-(iodomethyl)- [ACD/Index Name]
1-Fluoro-4-iodomethyl-benzene
3831-29-6 [RN]
40297-46-9 [RN]
4-fluorobenzyl iodide
AC1L3XN6
AC1Q4PQV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC96575 [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: 222.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.0±3.0 kJ/mol
    Flash Point: 91.7±6.8 °C
    Index of Refraction: 1.601
    Molar Refractivity: 44.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.42
    ACD/KOC (pH 5.5): 915.94
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.42
    ACD/KOC (pH 7.4): 915.94
    Polar Surface Area: 0 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 128.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -1.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0045
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 5.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  3.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  2.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0807 E-12 cm3/molecule-sec
      Half-Life =     5.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.994 (BCF = 98.7)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000518 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.304  hours
    Half-Life from Model Lake :      164.9  hours   (6.869 days)

 Removal In Wastewater Treatment:
    Total removal:              28.29  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.76  percent
    Total to Air:               16.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.04            123          1000       
   Water     11.5            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.832           8.1e+003     0          
     Persistence Time: 865 hr

    Click to predict properties on the Chemicalize site


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