ChemSpider 2D Image | [2-morpholino-5-(trifluoromethyl)phenyl]methanol | C12H14F3NO2

[2-morpholino-5-(trifluoromethyl)phenyl]methanol

  • Molecular FormulaC12H14F3NO2
  • Average mass261.240 Da
  • Monoisotopic mass261.097656 Da
  • ChemSpider ID17927671

More details:

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

[2-(4-Morpholinyl)-5-(trifluormethyl)phenyl]methanol [German] [ACD/IUPAC Name]
[2-(4-Morpholinyl)-5-(trifluoromethyl)phenyl]methanol [ACD/IUPAC Name]
[2-(4-Morpholinyl)-5-(trifluorométhyl)phényl]méthanol [French] [ACD/IUPAC Name]
[2-(Morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
[2-morpholino-5-(trifluoromethyl)phenyl]methanol
886851-51-0 [RN]
Benzenemethanol, 2-(4-morpholinyl)-5-(trifluoromethyl)- [ACD/Index Name]
(2-Morpholino-5-(trifluoromethyl)phenyl)methanol
[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]methan-1-ol
[2-Morpholin-4-yl-5-(trifluoromethyl)phenyl]methanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 365.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 175.1±27.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.25
    ACD/KOC (pH 5.5): 221.10
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.29
    ACD/KOC (pH 7.4): 221.70
    Polar Surface Area: 33 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 200.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-005 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):  561
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -8.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2911
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0054  (months      )
   Biowin4 (Primary Survey Model) :   3.0281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1127
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1369
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1169 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.12
      Log Koc:  1.345 

 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 = 0.059 (BCF = 1.144)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+006  hours   (1.914E+005 days)
    Half-Life from Model Lake : 5.011E+007  hours   (2.088E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00165         2.25         1000       
   Water     27.1            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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