ChemSpider 2D Image | 5-Iodo-6-nitro-1,3-benzodioxole | C7H4INO4

5-Iodo-6-nitro-1,3-benzodioxole

  • Molecular FormulaC7H4INO4
  • Average mass293.015 Da
  • Monoisotopic mass292.918488 Da
  • ChemSpider ID609565

More details:

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

1,3-Benzodioxole, 5-iodo-6-nitro- [ACD/Index Name]
5-Iod-6-nitro-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Iodo-6-nitro-1,3-benzodioxole [ACD/IUPAC Name]
5-Iodo-6-nitro-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-Iodo-6-nitro-benzo[1,3]dioxole
5-iodo-6-nitro-1,3-dioxaindane
5-iodo-6-nitro-2H-1,3-benzodioxole
5-iodo-6-nitro-2H-benzo[d]1,3-dioxolene
7106-74-3 [RN]
MFCD00188400 [MDL number]

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

A2199/0092564 [DBID]
AF-399/32358048 [DBID]
BAS 00569776 [DBID]
EU-0085684 [DBID]
ZINC00078210 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 345.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 162.7±27.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.59
    ACD/KOC (pH 5.5): 569.09
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.59
    ACD/KOC (pH 7.4): 569.09
    Polar Surface Area: 64 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 73.4±3.0 dyne/cm
    Molar Volume: 134.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000632 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):  227
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6715
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5013
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2319
 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):  0.0843 Pa (0.000632 mm Hg)
  Log Koa (Koawin est  ): 8.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  5.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.00432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1878 E-12 cm3/molecule-sec
      Half-Life =     4.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.47
      Log Koc:  1.289 

 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 = 0.542 (BCF = 3.487)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+005  hours   (9275 days)
    Half-Life from Model Lake : 2.429E+006  hours   (1.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0494          117          1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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