ChemSpider 2D Image | (+)-Pirkle's Alcohol | C16H11F3O

(+)-Pirkle's Alcohol

  • Molecular FormulaC16H11F3O
  • Average mass276.253 Da
  • Monoisotopic mass276.076202 Da
  • ChemSpider ID2006270
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-Pirkle's Alcohol
(1S)-1-(9-Anthryl)-2,2,2-trifluorethanol [German] [ACD/IUPAC Name]
(1S)-1-(9-Anthryl)-2,2,2-trifluoroethanol [ACD/IUPAC Name]
(1S)-1-(9-Anthryl)-2,2,2-trifluoroéthanol [French] [ACD/IUPAC Name]
262-348-1 [EINECS]
60646-30-2 [RN]
9-Anthracenemethanol, α-(trifluoromethyl)-, (S)-
9-Anthracenemethanol, α-(trifluoromethyl)-, (αS)- [ACD/Index Name]
(1S)-1-(Anthracen-9-yl)-2,2,2-trifluoroethan-1-ol
(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol
More...

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

211346_ALDRICH [DBID]
ZINC04283648 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 165.2±19.8 °C
Index of Refraction: 1.635
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.73
ACD/KOC (pH 5.5): 4145.51
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.71
ACD/KOC (pH 7.4): 4145.38
Polar Surface Area: 20 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 205.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-008  (Modified Grain method)
    Subcooled liquid VP: 9.28E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9715
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7878 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 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):  0.000124 Pa (9.28E-007 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5207 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4E+004
      Log Koc:  4.146 

 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 = 1.931 (BCF = 85.27)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.485E+004  hours   (1869 days)
    Half-Life from Model Lake : 4.894E+005  hours   (2.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.049           2.69         1000       
   Water     11.3            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  6.34            1.3e+004     0          
     Persistence Time: 2e+003 hr




                    

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