ChemSpider 2D Image | 1-{(R)-(1-Benzyl-1H-tetrazol-5-yl)[3-(trifluoromethyl)phenyl]methyl}-4-methylpiperazine | C21H23F3N6

1-{(R)-(1-Benzyl-1H-tetrazol-5-yl)[3-(trifluoromethyl)phenyl]methyl}-4-methylpiperazine

  • Molecular FormulaC21H23F3N6
  • Average mass416.443 Da
  • Monoisotopic mass416.193634 Da
  • ChemSpider ID5757972

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(R)-(1-Benzyl-1H-tetrazol-5-yl)[3-(trifluormethyl)phenyl]methyl}-4-methylpiperazin [German] [ACD/IUPAC Name]
1-{(R)-(1-Benzyl-1H-tetrazol-5-yl)[3-(trifluoromethyl)phenyl]methyl}-4-methylpiperazine [ACD/IUPAC Name]
1-{(R)-(1-Benzyl-1H-tétrazol-5-yl)[3-(trifluorométhyl)phényl]méthyl}-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-methyl-4-[(R)-[1-(phenylmethyl)-1H-tetrazol-5-yl][3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 16.46
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 54.80
ACD/KOC (pH 7.4): 525.71
Polar Surface Area: 50 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 316.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-007 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):  145.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2783  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4014  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5565
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4882
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7593 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.49E+007
      Log Koc:  7.543 

 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 = 1.309 (BCF = 20.36)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+010  hours   (4.255E+008 days)
    Half-Life from Model Lake : 1.114E+011  hours   (4.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.47e-006       3.73         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

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