ChemSpider 2D Image | 1-Fluoro-2-iodoethane | C2H4FI

1-Fluoro-2-iodoethane

  • Molecular FormulaC2H4FI
  • Average mass173.956 Da
  • Monoisotopic mass173.934158 Da
  • ChemSpider ID63003

More details:

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

1-Fluor-2-iodethan [German] [ACD/IUPAC Name]
1-Fluoro-2-iodoethane [ACD/IUPAC Name]
1-Fluoro-2-iodoéthane [French] [ACD/IUPAC Name]
762-51-6 [RN]
Ethane, 1-fluoro-2-iodo- [ACD/Index Name]
"ETHANE, 1-FLUORO-2-IODO-"
[762-51-6] [RN]
1-Fluor-2-jodethan [Czech]
1-Fluoro-2-iodo-ethane
1-Fluoro-2-iodoethane?
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1730862 [DBID]
MFCD00748131 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 99.5±8.0 °C at 760 mmHg
Vapour Pressure: 44.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 16.2±2.6 °C
Index of Refraction: 1.482
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.63
ACD/KOC (pH 5.5): 225.79
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.63
ACD/KOC (pH 7.4): 225.79
Polar Surface Area: 0 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 85.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  61.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1103
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1514.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -0.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.6315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8147  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3108
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  7.85E+003 Pa (58.9 mm Hg)
  Log Koa (Koawin est  ): 2.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-010 
       Octanol/air (Koa) model:  4.34E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-008 
       Mackay model           :  3.06E-008 
       Octanol/air (Koa) model:  3.47E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3423 E-12 cm3/molecule-sec
      Half-Life =    31.243 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.720E-004  L/mol-sec
  Kb Half-Life at pH 8:      38.394  years  
  Kb Half-Life at pH 7:     383.939  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.857 (BCF = 7.202)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.0145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.399  hours
    Half-Life from Model Lake :      125.9  hours   (5.244 days)

 Removal In Wastewater Treatment:
    Total removal:              85.04  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.75  percent
    Total to Air:               84.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.3            750          1000       
   Water     43.1            360          1000       
   Soil      5.51            720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 145 hr

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