ChemSpider 2D Image | 6-(Trifluoromethyl)pyridine-3-methanol | C7H6F3NO

6-(Trifluoromethyl)pyridine-3-methanol

  • Molecular FormulaC7H6F3NO
  • Average mass177.124 Da
  • Monoisotopic mass177.040146 Da
  • ChemSpider ID2849169

More details:

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

(6-(trifluoromethyl)pyridin-3-yl)methanol
[6-(Trifluormethyl)-3-pyridinyl]methanol [German] [ACD/IUPAC Name]
[6-(Trifluoromethyl)-3-pyridinyl]methanol [ACD/IUPAC Name]
[6-(Trifluorométhyl)-3-pyridinyl]méthanol [French] [ACD/IUPAC Name]
[6-(Trifluoromethyl)pyridin-3-yl]methanol
386704-04-7 [RN]
3-Pyridinemethanol, 6-(trifluoromethyl)- [ACD/Index Name]
3-Pyridinemethanol,6-(trifluoromethyl)-
6-(Trifluoromethyl)pyridine-3-methanol
(5-(Hydroxymethyl)-2-(trifluoromethyl)pyridine)
More...

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

MFCD01862648 [DBID]
640050_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00154408 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      100-102 deg C / 0.8 mmHg (336.599-339.7537 °C / 760 mmHg) Manchester Organics V10823
      100-102 °C / 0.8 mm (336.599-339.7537 °C / 760 mmHg) Oakwood
      100-102 °C / 0.8 mm (336.599-339.7537 °C / 760 mmHg) Oakwood 009398

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

Density: 1.4±0.1 g/cm3
Boiling Point: 223.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 88.8±25.9 °C
Index of Refraction: 1.463
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 48.89
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.89
Polar Surface Area: 33 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 130.0±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0163  (Modified Grain method)
    Subcooled liquid VP: 0.0195 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):  1.069e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8008e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1470
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3163
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5938 E-12 cm3/molecule-sec
      Half-Life =     2.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.8
      Log Koc:  2.048 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+005  hours   (1.314E+004 days)
    Half-Life from Model Lake : 3.442E+006  hours   (1.434E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0268          71.4         1000       
   Water     44.9            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement