ChemSpider 2D Image | (2R)-2-({[3,5-Bis(trifluoromethyl)benzyl]oxy}methyl)-2-phenylpyrrolidine | C20H19F6NO

(2R)-2-({[3,5-Bis(trifluoromethyl)benzyl]oxy}methyl)-2-phenylpyrrolidine

  • Molecular FormulaC20H19F6NO
  • Average mass403.361 Da
  • Monoisotopic mass403.137085 Da
  • ChemSpider ID8494440
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-({[3,5-Bis(trifluormethyl)benzyl]oxy}methyl)-2-phenylpyrrolidin [German] [ACD/IUPAC Name]
(2R)-2-({[3,5-Bis(trifluoromethyl)benzyl]oxy}methyl)-2-phenylpyrrolidine [ACD/IUPAC Name]
(2R)-2-({[3,5-Bis(trifluorométhyl)benzyl]oxy}méthyl)-2-phénylpyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 2-[[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]-2-phenyl-, (2R)- [ACD/Index Name]
(R)-2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-phenyl-pyrrolidine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 374.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.5±27.9 °C
Index of Refraction: 1.486
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 17.49
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 28.86
ACD/KOC (pH 7.4): 79.01
Polar Surface Area: 21 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 319.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.07
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.663E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -5.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6020  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4648
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7584 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+006
      Log Koc:  6.077 

 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 = 3.307 (BCF = 2026)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+004  hours   (495.5 days)
    Half-Life from Model Lake : 1.299E+005  hours   (5412 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.0442          9.96         1000       
   Water     3.35            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  25.1            3.89e+004    0          
     Persistence Time: 7.1e+003 hr




                    

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