ChemSpider 2D Image | 3-Iodbenzol-1,2-diylbis(trifluoracetat) | C10H3F6IO4

3-Iodbenzol-1,2-diylbis(trifluoracetat)

  • Molecular FormulaC10H3F6IO4
  • Average mass428.023 Da
  • Monoisotopic mass427.898010 Da
  • ChemSpider ID10609776

More details:

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

3-Iod-1,2-phenylen-bis(trifluoracetat) [German] [ACD/IUPAC Name]
3-Iodbenzol-1,2-diylbis(trifluoracetat)
3-Iodo-1,2-phenylene bis(trifluoroacetate) [ACD/IUPAC Name]
3-Iodobenzene-1,2-diyl bis(trifluoroacetate)
Acetic acid, 2,2,2-trifluoro-, 3-iodo-1,2-phenylene ester [ACD/Index Name]
Bis(trifluoroacétate) de 3-iodo-1,2-phénylène [French] [ACD/IUPAC Name]
1177149-95-9 [RN]
2712-78-9 [RN]
3-Iodo-1,2-phenylene bis(2,2,2-trifluoroacetate)
Bis(trifluoroacetoxy)iodo]benzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 267.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 115.6±27.3 °C
Index of Refraction: 1.483
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.83
ACD/KOC (pH 5.5): 3328.47
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.83
ACD/KOC (pH 7.4): 3328.47
Polar Surface Area: 53 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 219.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00261  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.025
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -3.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9073
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4628  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8935
 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):  0.348 Pa (0.00261 mm Hg)
  Log Koa (Koawin est  ): 7.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-006 
       Octanol/air (Koa) model:  3.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000311 
       Mackay model           :  0.000689 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9739 E-12 cm3/molecule-sec
      Half-Life =    10.983 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.061E+005  L/mol-sec
  Kb Half-Life at pH 8:       1.707  seconds
  Kb Half-Life at pH 7:      17.069  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.276 (BCF = 188.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      110.3  hours   (4.594 days)
    Half-Life from Model Lake :       1376  hours   (57.35 days)

 Removal In Wastewater Treatment:
    Total removal:              24.91  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.16  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           264          1000       
   Water     6.42            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  1.94            3.89e+004    0          
     Persistence Time: 4.39e+003 hr

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