ChemSpider 2D Image | 1,3-Diiodo-2-methoxy-5-nitrobenzene | C7H5I2NO3

1,3-Diiodo-2-methoxy-5-nitrobenzene

  • Molecular FormulaC7H5I2NO3
  • Average mass404.928 Da
  • Monoisotopic mass404.835876 Da
  • ChemSpider ID3305686

More details:

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

1,3-Diiod-2-methoxy-5-nitrobenzol [German] [ACD/IUPAC Name]
1,3-Diiodo-2-methoxy-5-nitrobenzene [ACD/IUPAC Name]
1,3-Diiodo-2-méthoxy-5-nitrobenzène [French] [ACD/IUPAC Name]
2,6-Diiodo-4-nitrophenyl methyl ether
31106-75-9 [RN]
Benzene, 1,3-diiodo-2-methoxy-5-nitro- [ACD/Index Name]
1,3-Diiodo-2-methoxy-5-nitro-benzene
2,6-diiodo-4-nitroanisole
2-[(RS)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinic acid
MFCD00185851

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

A3980/0169491 [DBID]
ZINC04529683 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 421.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 208.9±28.7 °C
    Index of Refraction: 1.697
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.43
    ACD/KOC (pH 5.5): 2721.40
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.43
    ACD/KOC (pH 7.4): 2721.40
    Polar Surface Area: 55 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 169.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-005 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):  0.2861
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-008  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.218E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -5.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9867  (months      )
   Biowin4 (Primary Survey Model) :   2.9781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.2361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5296
 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):  0.00829 Pa (6.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8937 E-12 cm3/molecule-sec
      Half-Life =    11.969 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.3
      Log Koc:  2.570 

 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 = 2.554 (BCF = 358.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      327.5  hours   (13.65 days)
    Half-Life from Model Lake :       3742  hours   (155.9 days)

 Removal In Wastewater Treatment:
    Total removal:              41.61  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.08  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            287          1000       
   Water     12.2            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  6.37            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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