ChemSpider 2D Image | (R)-[2,8-Bis(trifluoromethyl)-4-quinolinyl](2-pyridinyl)methanol | C17H10F6N2O

(R)-[2,8-Bis(trifluoromethyl)-4-quinolinyl](2-pyridinyl)methanol

  • Molecular FormulaC17H10F6N2O
  • Average mass372.264 Da
  • Monoisotopic mass372.069733 Da
  • ChemSpider ID9432291

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-[2,8-Bis(trifluormethyl)-4-chinolinyl](2-pyridinyl)methanol [German] [ACD/IUPAC Name]
(R)-[2,8-Bis(trifluorométhyl)-4-quinoléinyl](2-pyridinyl)méthanol [French] [ACD/IUPAC Name]
(R)-[2,8-Bis(trifluoromethyl)-4-quinolinyl](2-pyridinyl)methanol [ACD/IUPAC Name]
4-Quinolinemethanol, α-2-pyridinyl-2,8-bis(trifluoromethyl)-, (αR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 422.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 209.3±27.3 °C
Index of Refraction: 1.550
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.26
ACD/KOC (pH 5.5): 699.43
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.54
ACD/KOC (pH 7.4): 702.34
Polar Surface Area: 46 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  76.73
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4664
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2964  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8796
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4040 E-12 cm3/molecule-sec
      Half-Life =     1.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.397E+005
      Log Koc:  5.531 

 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 = 1.420 (BCF = 26.28)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.089E+009  hours   (2.12E+008 days)
    Half-Life from Model Lake : 5.551E+010  hours   (2.313E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       3.14e-006       30.6         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr

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