ChemSpider 2D Image | Methyl 4-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylate | C13H14F3NO2

Methyl 4-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylate

  • Molecular FormulaC13H14F3NO2
  • Average mass273.251 Da
  • Monoisotopic mass273.097656 Da
  • ChemSpider ID3002706

More details:

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

1022224-85-6 [RN]
3-Pyrrolidinecarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, methyl ester [ACD/Index Name]
4-[4-(Trifluorométhyl)phényl]-3-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
methyl 4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
Methyl-4-[4-(trifluormethyl)phenyl]-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
1212257-11-8 [RN]
4-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylic acid methyl ester
Methyl 4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylate
MFCD01862549
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 322.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.6±27.9 °C
Index of Refraction: 1.477
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 19.63
Polar Surface Area: 38 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 220.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    Subcooled liquid VP: 0.000923 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):  781.4
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.525E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.3155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4420
 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):  0.123 Pa (0.000923 mm Hg)
  Log Koa (Koawin est  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00088 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2837 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6529
      Log Koc:  3.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.426 (BCF = 26.7)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.481E+004  hours   (1867 days)
    Half-Life from Model Lake :  4.89E+005  hours   (2.037E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0893          14.9         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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