ChemSpider 2D Image | 3,3,4,4,4-Pentafluorobutanol-1 | C4H5F5O

3,3,4,4,4-Pentafluorobutanol-1

  • Molecular FormulaC4H5F5O
  • Average mass164.074 Da
  • Monoisotopic mass164.026062 Da
  • ChemSpider ID97689

More details:

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

1-Butanol, 3,3,4,4,4-pentafluoro- [ACD/Index Name]
259-405-8 [EINECS]
3,3,4,4,4-Pentafluor-1-butanol [German] [ACD/IUPAC Name]
3,3,4,4,4-Pentafluoro-1-butanol [ACD/IUPAC Name]
3,3,4,4,4-Pentafluoro-1-butanol [French] [ACD/IUPAC Name]
3,3,4,4,4-Pentafluorobutan-1-ol
3,3,4,4,4-Pentafluorobutanol-1
54949-74-5 [RN]
Butan-1-ol, 3,3,4,4,4-pentafluoro-
Q2XFFXFFF [WLN]
More...

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

MFCD03424479 [DBID]
ZINC02573965 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 69.7±35.0 °C at 760 mmHg
Vapour Pressure: 95.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±6.0 kJ/mol
Flash Point: -4.0±25.9 °C
Index of Refraction: 1.308
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 144.99
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.34
ACD/KOC (pH 7.4): 144.99
Polar Surface Area: 20 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 119.4±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  63.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7042
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1253.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-004  atm-m3/mole
   Group Method:   1.65E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1238
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6385
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6866
 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):  8.13E+003 Pa (61 mm Hg)
  Log Koa (Koawin est  ): 3.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-010 
       Octanol/air (Koa) model:  1.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-008 
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  1.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1815 E-12 cm3/molecule-sec
      Half-Life =     2.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.9
      Log Koc:  1.396 

 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 = 0.633 (BCF = 4.299)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.852  hours
    Half-Life from Model Lake :      171.3  hours   (7.135 days)

 Removal In Wastewater Treatment:
    Total removal:               9.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                7.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.87            61.4         1000       
   Water     37.3            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 393 hr

Click to predict properties on the Chemicalize site


Advertisement