ChemSpider 2D Image | 4-Iodo-1,3-benzodioxole | C7H5IO2

4-Iodo-1,3-benzodioxole

  • Molecular FormulaC7H5IO2
  • Average mass248.018 Da
  • Monoisotopic mass247.933411 Da
  • ChemSpider ID13735794

More details:

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

1,3-Benzodioxole, 4-iodo- [ACD/Index Name]
4-Iod-1,3-benzodioxol [German] [ACD/IUPAC Name]
4-Iodo-1,3-benzodioxole [ACD/IUPAC Name]
4-Iodo-1,3-benzodioxole [French] [ACD/IUPAC Name]
4-iodobenzo[d][1,3]dioxole
849517-65-3 [RN]
"4-IODO-2H-1,3-BENZODIOXOLE"
"4-IODO-2H-1,3-BENZODIOXOLE"|"4-IODO-2H-1,3-BENZODIOXOLE"
[849517-65-3] [RN]
4-iodo-1,3-dioxaindane
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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: 261.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 112.0±24.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.78
    ACD/KOC (pH 5.5): 603.14
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.78
    ACD/KOC (pH 7.4): 603.14
    Polar Surface Area: 18 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 122.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00466  (Modified Grain method)
    Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.98
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.49 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-006  atm-m3/mole
   Group Method:   2.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -4.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1347
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  6.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4520 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.21
      Log Koc:  1.931 

 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 = 1.781 (BCF = 60.4)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.0223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.648  hours
    Half-Life from Model Lake :        150  hours   (6.251 days)

 Removal In Wastewater Treatment:
    Total removal:              89.96  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.35  percent
    Total to Air:               85.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.9            17.8         1000       
   Water     50.4            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 156 hr

    Click to predict properties on the Chemicalize site


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