ChemSpider 2D Image | 1-Iodoundecane | C11H23I

1-Iodoundecane

  • Molecular FormulaC11H23I
  • Average mass282.205 Da
  • Monoisotopic mass282.084442 Da
  • ChemSpider ID19102

More details:

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

1-Iodoundecane [ACD/IUPAC Name]
1-Iodoundécane [French] [ACD/IUPAC Name]
1-Iodundecan [German] [ACD/IUPAC Name]
4282-44-4 [RN]
MFCD00001087 [MDL number]
Undecane, 1-iodo- [ACD/Index Name]
undecyl iodide
[4282-44-4] [RN]
146846-81-3 [RN]
1-Iodo-n-undecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

280046_ALDRICH [DBID]
AI3-23975 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 282.0±3.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 106.6±10.7 °C
    Index of Refraction: 1.488
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.81
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 31168.15
    ACD/KOC (pH 5.5): 57303.68
    ACD/LogD (pH 7.4): 6.22
    ACD/BCF (pH 7.4): 31168.15
    ACD/KOC (pH 7.4): 57303.68
    Polar Surface Area: 0 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 31.8±3.0 dyne/cm
    Molar Volume: 228.9±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  125-130 @ 5 mm Hg deg C
    VP  (exp database):  4.43E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0436
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-002  atm-m3/mole
   Group Method:   1.65E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  0.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.6995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3671
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  0.591 Pa (0.00443 mm Hg)
  Log Koa (Koawin est  ): 5.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-006 
       Octanol/air (Koa) model:  2.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000406 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3448 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000295 (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 = 2.806 (BCF = 640.4)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.72  hours
    Half-Life from Model Lake :      159.6  hours   (6.651 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.64  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    76.42  percent
    Total to Air:               19.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.862           20.8         1000       
   Water     4.94            360          1000       
   Soil      33.2            720          1000       
   Sediment  61              3.24e+003    0          
     Persistence Time: 1.02e+003 hr

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