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Search term: MF = 'C_{5}H_{7}F_{3}O'
ChemSpider 2D Image | 4,5,5-Trifluoro-4-penten-1-ol | C5H7F3O

4,5,5-Trifluoro-4-penten-1-ol

  • Molecular FormulaC5H7F3O
  • Average mass140.104 Da
  • Monoisotopic mass140.044907 Da
  • ChemSpider ID2058201

More details:

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

109993-33-1 [RN]
4,5,5-Trifluor-4-penten-1-ol [German] [ACD/IUPAC Name]
4,5,5-Trifluoro-4-penten-1-ol [ACD/IUPAC Name]
4,5,5-Trifluoro-4-pentén-1-ol [French] [ACD/IUPAC Name]
4,5,5-Trifluoropent-4-en-1-ol [ACD/IUPAC Name]
4-Penten-1-ol, 4,5,5-trifluoro- [ACD/Index Name]
[109993-33-1] [RN]
4,4,5-Trifluoropent-4-en-1-ol
5-Hydroxy-1,1,2-trifluoropent-1-ene
95%
More...

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

MFCD00156073 [DBID]
ZINC02530956 [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: 149.5±40.0 °C at 760 mmHg
    Vapour Pressure: 1.5±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±6.0 kJ/mol
    Flash Point: 64.4±21.8 °C
    Index of Refraction: 1.374
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.18
    ACD/KOC (pH 5.5): 113.01
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.18
    ACD/KOC (pH 7.4): 113.01
    Polar Surface Area: 20 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 22.0±3.0 dyne/cm
    Molar Volume: 118.1±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.437e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -2.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6568
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0468
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  313 Pa (2.35 mm Hg)
  Log Koa (Koawin est  ): 3.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-009 
       Octanol/air (Koa) model:  2.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-007 
       Mackay model           :  7.66E-007 
       Octanol/air (Koa) model:  1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7414 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072800 E-17 cm3/molecule-sec
      Half-Life =    15.742 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.24
      Log Koc:  1.327 

 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 = 0.243 (BCF = 1.749)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.07  hours
    Half-Life from Model Lake :      285.4  hours   (11.89 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            30.5         1000       
   Water     41.7            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 312 hr

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