ChemSpider 2D Image | Iodobenzene diacetate | C10H11IO4

Iodobenzene diacetate

  • Molecular FormulaC10H11IO4
  • Average mass322.096 Da
  • Monoisotopic mass321.970184 Da
  • ChemSpider ID69182

More details:

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(acetyloxy)(phenyl)-λ³-iodanyl acetate
(Diacetoxyiodo)benzene
221-808-1 [EINECS]
3240-34-4 [RN]
Benzene, (diacetoxyiodo)-
bis(acetyloxy)(phenyl)-λ3-iodane
Diacetoxy(phenyl)-λ3-iodan [German] [ACD/IUPAC Name]
Diacetoxy(phenyl)-λ3-iodane [ACD/IUPAC Name]
Diacétoxy(phényl)-λ3-iodane [French] [ACD/IUPAC Name]
IODINE, BIS(ACETATO-κO)PHENYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DA3525000 [DBID]
178721_ALDRICH [DBID]
31490_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 23801 [DBID]
NSC226375 [DBID]
NSC23801 [DBID]
PubChem Substance ID 24891849 [DBID]
ZINC03861303 [DBID]

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

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: 5
#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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00071  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.91
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  932.31 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]:  3.384E-006 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)         :   0.7223
   Biowin2 (Non-Linear Model)     :   0.5582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2042
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.0947 Pa (0.00071 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3699 E-12 cm3/molecule-sec
      Half-Life =     7.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.75
      Log Koc:  1.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.148E+004  L/mol-sec
  Kb Half-Life at pH 8:       8.507  seconds
  Kb Half-Life at pH 7:       1.418  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.112 (BCF = 12.95)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      312.3  hours   (13.01 days)
    Half-Life from Model Lake :       3557  hours   (148.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            187          1000       
   Water     24.4            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 945 hr

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