ChemSpider 2D Image | 2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid | C6HF11O3

2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid

  • Molecular FormulaC6HF11O3
  • Average mass330.053 Da
  • Monoisotopic mass329.975006 Da
  • ChemSpider ID102538

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

2,3,3,3-Tetrafluor-2-(heptafluorpropoxy)propansäure [German] [ACD/IUPAC Name]
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid [ACD/IUPAC Name]
Acide 2,3,3,3-tétrafluoro-2-(heptafluoropropoxy)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)- [ACD/Index Name]
[13252-13-6]
13252-13-6 [RN]
2-(Heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoic acid
2-(Heptafluoropropoxy)-2,3,3,3-tetrafluoropropionic acid
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS158768 [DBID]
AIDS-158768 [DBID]
MFCD00236734 [DBID]
NCI60_027327 [DBID]
NSC676909 (TRIETHYLAMINE SALT) [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 187.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.7±6.0 kJ/mol
Flash Point: 67.2±27.3 °C
Index of Refraction: 1.295
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.48
Polar Surface Area: 47 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 188.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.691  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.17
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -2.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2769
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7383  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2371
 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):  83.9 Pa (0.629 mm Hg)
  Log Koa (Koawin est  ): 5.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.8
      Log Koc:  2.075 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.043  hours
    Half-Life from Model Lake :      229.2  hours   (9.548 days)

 Removal In Wastewater Treatment:
    Total removal:              24.05  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    16.33  percent
    Total to Air:                7.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            494          1000       
   Water     4.64            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.789           3.89e+004    0          
     Persistence Time: 3.41e+003 hr




                    

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