ChemSpider 2D Image | EJ9200000 | C4H8I2

EJ9200000

  • Molecular FormulaC4H8I2
  • Average mass309.915 Da
  • Monoisotopic mass309.871521 Da
  • ChemSpider ID11832

More details:






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

1,4-Diiodbutan [German] [ACD/IUPAC Name]
1,4-Diiodobutane [ACD/IUPAC Name]
1,4-Diiodobutane [French] [ACD/IUPAC Name]
211-032-1 [EINECS]
628-21-7 [RN]
Butane, 1,4-diiodo- [ACD/Index Name]
EJ9200000
MFCD00001099 [MDL number]
Tetramethylene diiodide
"BUTANE, 1,4-DIIODO-"|"1,4-DIIODOBUTANE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38000_FLUKA [DBID]
BRN 1098276 [DBID]
D122602_ALDRICH [DBID]
NSC 31721 [DBID]
NSC31721 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 246.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 116.7±13.9 °C
Index of Refraction: 1.621
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.81
ACD/KOC (pH 5.5): 1261.64
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.81
ACD/KOC (pH 7.4): 1261.64
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 132.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.842
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   2.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.469E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.1991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 5.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  4.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2747 E-12 cm3/molecule-sec
      Half-Life =     4.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.333E-010  L/mol-sec
  Kb Half-Life at pH 8: 1.648E+008  years  
  Kb Half-Life at pH 7: 1.648E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.243 (BCF = 175.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.823  hours
    Half-Life from Model Lake :      211.1  hours   (8.797 days)

 Removal In Wastewater Treatment:
    Total removal:              29.98  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.33  percent
    Total to Air:                8.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            113          1000       
   Water     11.4            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 983 hr




                    

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