ChemSpider 2D Image | 1-Iodoperfluoropentane | C5F11I

1-Iodoperfluoropentane

  • Molecular FormulaC5F11I
  • Average mass395.940 Da
  • Monoisotopic mass395.886902 Da
  • ChemSpider ID62700

More details:

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

1,1,1,2,2,3,3,4,4,5,5-Undecafluor-5-iodpentan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-iodopentane [ACD/IUPAC Name]
1,1,1,2,2,3,3,4,4,5,5-Undécafluoro-5-iodopentane [French] [ACD/IUPAC Name]
1-Iodoperfluoropentane
211-350-0 [EINECS]
638-79-9 [RN]
Pentane, 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-iodo- [ACD/Index Name]
[638-79-9] [RN]
1,1,1,2,2,3,3,4,4,5,5,-undecafluoro-5-iodopentane
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-iodo
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08461629 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 93.3±8.0 °C at 760 mmHg
Vapour Pressure: 56.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 32.2±5.6 °C
Index of Refraction: 1.340
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3800.35
ACD/KOC (pH 5.5): 12706.68
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3800.35
ACD/KOC (pH 7.4): 12706.68
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 16.9±3.0 dyne/cm
Molar Volume: 190.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  94.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005693
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.960E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  4.030  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6971
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5008
 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):  6.92E+003 Pa (51.9 mm Hg)
  Log Koa (Koawin est  ): 1.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-010 
       Octanol/air (Koa) model:  1.7E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-008 
       Mackay model           :  3.47E-008 
       Octanol/air (Koa) model:  1.36E-009 

 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): 2.52E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.216E+004
      Log Koc:  4.345 

 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 = 3.821 (BCF = 6617)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  262 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.03  hours
    Half-Life from Model Lake :        189  hours   (7.875 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    57.93  percent
    Total to Air:               41.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.3             1e+005       1000       
   Water     3.54            4.32e+003    1000       
   Soil      0.12            8.64e+003    1000       
   Sediment  93              3.89e+004    0          
     Persistence Time: 2.46e+003 hr

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