ChemSpider 2D Image | molecular iodine | I2

molecular iodine

  • Molecular FormulaI2
  • Average mass253.809 Da
  • Monoisotopic mass253.808914 Da
  • ChemSpider ID785

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molecular iodine
12190-71-5 [RN]
7553-56-2 [RN]
Diatomic iodine
Diiodan [German]
diiodine
Iod [German] [ACD/IUPAC Name]
Iode [French] [ACD/IUPAC Name]
Iodine [ACD/Index Name] [ACD/IUPAC Name] [JP15] [USP] [Wiki]
Jood [Dutch]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03002_RIEDEL [DBID]
03551_FLUKA [DBID]
207772_SIAL [DBID]
229695_ALDRICH [DBID]
266426_SIAL [DBID]
30305_RIEDEL [DBID]
318981_ALDRICH [DBID]
319007_ALDRICH [DBID]
326143_ALDRICH [DBID]
35089_RIEDEL [DBID]
More...

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

Density: 3.8±0.1 g/cm3
Boiling Point: 184.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.788
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
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: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 66.2±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Modified Grain method)
    MP  (exp database):  113.6 deg C
    BP  (exp database):  185.24 deg C
    VP  (exp database):  2.33E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 1.75 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  583.3
       log Kow used: 1.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  330 mg/L (25 deg C)
        Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3155.4 mg/L
    Wat Sol (Exper. database match) =  330.00
       Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1994)

 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:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-005 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)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.3554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0429
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  233 Pa (1.75 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.026E-009  L/mol-sec
  Kb Half-Life at pH 8: 2.140E+007  years  
  Kb Half-Life at pH 7: 2.140E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.731 (BCF = 5.38)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.664  hours
    Half-Life from Model Lake :      151.7  hours   (6.322 days)

 Removal In Wastewater Treatment:
    Total removal:              90.52  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.57  percent
    Total to Air:               89.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.8            1e+005       1000       
   Water     46.6            900          1000       
   Soil      2.39            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 169 hr

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