ChemSpider 2D Image | Iodosobenzene | C6H5IO

Iodosobenzene

  • Molecular FormulaC6H5IO
  • Average mass220.008 Da
  • Monoisotopic mass219.938507 Da
  • ChemSpider ID83171

More details:



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

208-648-8 [EINECS]
4-05-00-00692 [Beilstein]
4-05-00-00692 (Beilstein Handbook Reference) [Beilstein]
Benzene, iodoso-
Benzene, iodosyl-
Iodane, phenyl-, oxide [ACD/Index Name]
Iodosobenzene [Wiki]
iodosyl benzene
Iodosylbenzene
Oxyde de phényliodane [French] [ACD/IUPAC Name]
More...

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

AI3-03642 [DBID]
BRN 1923474 [DBID]
NSC 406477 [DBID]
NSC406477 [DBID]

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: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.53
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.53
Polar Surface Area: 17 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) =  -1.46
    Log Kow (Exper. database match) =  -1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.16e+005
       log Kow used: -1.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  814 mg/L (16 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.27 mg/L
    Wat Sol (Exper. database match) =  814.00
       Exper. Ref:  BEILSTEIN

 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:   1.69E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-007 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)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.8434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0382
 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):  53.1 Pa (0.398 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.52E-006 
       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): 3.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.027  hours
    Half-Life from Model Lake :      146.5  hours   (6.104 days)

 Removal In Wastewater Treatment:
    Total removal:              41.66  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               40.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.7            200          1000       
   Water     53.5            900          1000       
   Soil      8.71            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 165 hr




                    

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