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Search term: 465514-39-0 (Found by approved synonym)
ChemSpider 2D Image | 1-(4-Trifluoromethylpyrimidin-2-yl)piperidine-4-carboxylic acid | C11H12F3N3O2

1-(4-Trifluoromethylpyrimidin-2-yl)piperidine-4-carboxylic acid

  • Molecular FormulaC11H12F3N3O2
  • Average mass275.227 Da
  • Monoisotopic mass275.088165 Da
  • ChemSpider ID2058073

More details:

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

1-(4-Trifluoromethylpyrimidin-2-yl)piperidine-4-carboxylic acid
1-[4-(Trifluormethyl)-2-pyrimidinyl]-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)-2-pyrimidinyl]-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
465514-39-0 [RN]
4-Piperidinecarboxylic acid, 1-[4-(trifluoromethyl)-2-pyrimidinyl]- [ACD/Index Name]
Acide 1-[4-(trifluorométhyl)-2-pyrimidinyl]-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
MFCD02091615 [MDL number]
[465514-39-0] [RN]
1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 430.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 214.0±31.5 °C
    Index of Refraction: 1.514
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 21.19
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 193.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-006  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  323.5
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2998.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.926E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0365
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1878  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6835
 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):  0.0102 Pa (7.65E-005 mm Hg)
  Log Koa (Koawin est  ): 8.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.000165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5315 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.94
      Log Koc:  1.601 

 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: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.83E+004  hours   (3679 days)
    Half-Life from Model Lake : 9.634E+005  hours   (4.014E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0525          8.69         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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