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Search term: UBDFNSASHPESJX-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(Pentafluorophenyl)ethanol | C8H5F5O

2-(Pentafluorophenyl)ethanol

  • Molecular FormulaC8H5F5O
  • Average mass212.117 Da
  • Monoisotopic mass212.026062 Da
  • ChemSpider ID62759

More details:

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

2-(2,3,4,5,6-pentafluorophenyl)ethan-1-ol
2-(Pentafluorophenyl)ethanol [ACD/IUPAC Name]
2-(Pentafluorophényl)éthanol [French] [ACD/IUPAC Name]
2-(Pentafluorphenyl)ethanol [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluorobenzeneethanol
211-499-1 [EINECS]
653-31-6 [RN]
Benzeneethanol, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
[653-31-6] [RN]
2-(2,3,4,5,6-pentafluorophenyl)ethanol
More...

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

MFCD00042331 [DBID]
NSC96899 [DBID]
ZINC01627051 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 189.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 68.2±25.9 °C
Index of Refraction: 1.443
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.50
ACD/KOC (pH 5.5): 323.23
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.50
ACD/KOC (pH 7.4): 323.23
Polar Surface Area: 20 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 140.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0628  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  784.8
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9097.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-007  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -4.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1900
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7808  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8731
 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):  7.53 Pa (0.0565 mm Hg)
  Log Koa (Koawin est  ): 7.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-007 
       Octanol/air (Koa) model:  3.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8416 E-12 cm3/molecule-sec
      Half-Life =     1.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.3
      Log Koc:  2.561 

 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 = 0.628 (BCF = 4.244)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       48.6  hours   (2.025 days)
    Half-Life from Model Lake :      652.3  hours   (27.18 days)

 Removal In Wastewater Treatment:
    Total removal:               4.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.19  percent
    Total to Air:                0.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.749           43.9         1000       
   Water     15.2            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.158           3.89e+004    0          
     Persistence Time: 2.29e+003 hr

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