ChemSpider 2D Image | 1,10-DIIODODECANE | C10H20I2

1,10-DIIODODECANE

  • Molecular FormulaC10H20I2
  • Average mass394.075 Da
  • Monoisotopic mass393.965424 Da
  • ChemSpider ID77001

More details:

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

1,10-Diioddecan [German] [ACD/IUPAC Name]
1,10-DIIODODECANE [ACD/IUPAC Name]
1,10-Diiododécane [French] [ACD/IUPAC Name]
16355-92-3 [RN]
240-415-6 [EINECS]
Decamethylene diiodide
Decane, 1,10-diiodo- [ACD/Index Name]
MFCD00001086 [MDL number]
"1,10-DIIODODECANE"|"1,10-DIIODODECANE"
[16355-92-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

250287_ALDRICH [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 349.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 146.7±14.5 °C
Index of Refraction: 1.556
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11161.63
ACD/KOC (pH 5.5): 27475.93
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11161.63
ACD/KOC (pH 7.4): 27475.93
Polar Surface Area: 0 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 231.3±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00051  (Modified Grain method)
    Subcooled liquid VP: 0.00093 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):  0.005518
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-003  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.792E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -0.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5599
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0339
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0960
 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):  0.124 Pa (0.00093 mm Hg)
  Log Koa (Koawin est  ): 7.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-005 
       Octanol/air (Koa) model:  6.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000873 
       Mackay model           :  0.00193 
       Octanol/air (Koa) model:  0.000538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7530 E-12 cm3/molecule-sec
      Half-Life =     0.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+009  years  
  Kb Half-Life at pH 7: 1.118E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.012 (BCF = 1029)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.598  hours
    Half-Life from Model Lake :      194.8  hours   (8.117 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.71  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.333           23.9         1000       
   Water     2.26            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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