ChemSpider 2D Image | TZ3930000 | C3F7I

TZ3930000

  • Molecular FormulaC3F7I
  • Average mass295.925 Da
  • Monoisotopic mass295.893280 Da
  • ChemSpider ID31317

More details:






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

1,1,1,2,2,3,3-Heptafluor-3-iodpropan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-iodopropane [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-iodopropane [French] [ACD/IUPAC Name]
1,1,2,2,3,3,3-heptafluoro-1-iodopropane
1-Iodoperfluoropropane
248-584-8 [EINECS]
754-34-7 [RN]
Heptafluoro-1-iodopropane
Heptafluoropropyl iodide
n-Heptafluoropropyl iodide
More...

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

MFCD00001061 [DBID]
NSC 66409 [DBID]
NSC66409 [DBID]
P10402_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 37.9±8.0 °C at 760 mmHg
Vapour Pressure: 478.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.1±3.0 kJ/mol
Flash Point: 3.4±5.6 °C
Index of Refraction: 1.362
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.88
ACD/KOC (pH 5.5): 1764.00
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.88
ACD/KOC (pH 7.4): 1764.00
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 17.7±3.0 dyne/cm
Molar Volume: 135.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  424  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95 deg C
    BP  (exp database):  41.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.016
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  2.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2816
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  5.64E+004 Pa (423 mm Hg)
  Log Koa (Koawin est  ): 1.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-011 
       Octanol/air (Koa) model:  5.51E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-009 
       Mackay model           :  4.26E-009 
       Octanol/air (Koa) model:  4.41E-010 

 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): 3.09E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1038
      Log Koc:  3.016 

 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 = 2.333 (BCF = 215.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.756  hours
    Half-Life from Model Lake :      163.4  hours   (6.808 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.53  percent
    Total to Air:               84.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.5            1e+005       1000       
   Water     42.4            4.32e+003    1000       
   Soil      0.658           8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 215 hr




                    

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