ChemSpider 2D Image | (Bis(trifluoroacetoxy)iodo)benzene | C10H5F6IO4

(Bis(trifluoroacetoxy)iodo)benzene

  • Molecular FormulaC10H5F6IO4
  • Average mass430.039 Da
  • Monoisotopic mass429.913666 Da
  • ChemSpider ID92428

More details:



Featured data source



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

(Bis(trifluoroacetoxy)iodo)benzene [Wiki]
[Bis(trifluoroacetoxy)iodo]benzene
Bis(trifluoroacetoxy)iodobenzene
Iodine, phenylbis[(2,2,2-trifluoroacetyl)oxy]- [ACD/Index Name]
Iodosobenzene bis(trifluoroacetate)
Phenyl[bis(2,2,2-trifluoracetoxy)]-λ3-iodan [German] [ACD/IUPAC Name]
Phenyl[bis(2,2,2-trifluoroacetoxy)]-λ3-iodane [ACD/IUPAC Name]
Phényl[bis(2,2,2-trifluoroacétoxy)]-λ3-iodane [French] [ACD/IUPAC Name]
phenyl{bis[(trifluoroacetyl)oxy]}-λ3-iodane
phenyliodine bis(trifluoroacetate)
More...

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

15230_FLUKA [DBID]
232130_ALDRICH [DBID]
MFCD00009672 [DBID]
ZINC04284478 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L15141
      36/37/38 Alfa Aesar L15141
      H315-H319-H335 Alfa Aesar L15141
      IRRITANT, STORE IN FREEZER Matrix Scientific 004385
      LIGHT SENSITIVE SynQuest 2623-K-01, 638
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15141
      Warning Alfa Aesar L15141
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L15141

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.79
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.076E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3699
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6834  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4219
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.275 Pa (0.00206 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000394 
       Mackay model           :  0.000873 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2856 E-12 cm3/molecule-sec
      Half-Life =     8.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1917
      Log Koc:  3.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.777E+009  L/mol-sec
  Kb Half-Life at pH 8:       0.000  seconds
  Kb Half-Life at pH 7:       0.001  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.753 (BCF = 56.57)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      6.064  hours
    Half-Life from Model Lake :        240  hours   (10 days)

 Removal In Wastewater Treatment:
    Total removal:              18.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:               11.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            200          1000       
   Water     7.11            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 2.06e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form