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Search term: MF = 'C_{20}H_{26}F_{3}N_{3}'
ChemSpider 2D Image | 1-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)-4-ethylpiperazine | C20H26F3N3

1-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)-4-ethylpiperazine

  • Molecular FormulaC20H26F3N3
  • Average mass365.436 Da
  • Monoisotopic mass365.207886 Da
  • ChemSpider ID2121891

More details:

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

1-({2,5-Dimethyl-1-[3-(trifluormethyl)phenyl]-1H-pyrrol-3-yl}methyl)-4-ethylpiperazin [German] [ACD/IUPAC Name]
1-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)-4-ethylpiperazine [ACD/IUPAC Name]
1-({2,5-Diméthyl-1-[3-(trifluorométhyl)phényl]-1H-pyrrol-3-yl}méthyl)-4-éthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methyl]-4-ethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 15.63
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 140.45
ACD/KOC (pH 7.4): 800.24
Polar Surface Area: 11 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 312.8±7.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-006 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):  13.87
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -11.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2480
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3330  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0753
 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):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 15.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.5478 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.557 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.591E+006
      Log Koc:  6.414 

 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 = 2.514 (BCF = 326.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+010  hours   (6.336E+008 days)
    Half-Life from Model Lake : 1.659E+011  hours   (6.912E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.51e-007       0.985        1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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