ChemSpider 2D Image | Trefentanil | C25H31FN6O2

Trefentanil

  • Molecular FormulaC25H31FN6O2
  • Average mass466.551 Da
  • Monoisotopic mass466.249237 Da
  • ChemSpider ID54732

More details:






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

120656-74-8 [RN]
6934
N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidinyl}-N-(2-fluorophenyl)propanamide [ACD/IUPAC Name]
N-{1-[2-(4-Éthyl-5-oxo-4,5-dihydro-1H-tétrazol-1-yl)éthyl]-4-phényl-4-pipéridinyl}-N-(2-fluorophényl)propanamide [French] [ACD/IUPAC Name]
N-{1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidinyl}-N-(2-fluorphenyl)propanamid [German] [ACD/IUPAC Name]
n-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1h-tetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl}-n-(2-fluorophenyl)propanamide
Propanamide, N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidinyl]-N-(2-fluorophenyl)- [ACD/Index Name]
Trefentanil [Wiki]
120656-93-1 [RN]
N-[1-[2-(4-ethyl-5-keto-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidyl]-N-(2-fluorophenyl)propionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36QM58LVGU [DBID]
UNII:36QM58LVGU [DBID]
UNII-36QM58LVGU [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 20.21
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 83.09
ACD/KOC (pH 7.4): 695.54
Polar Surface Area: 72 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 374.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.94E-011 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):  0.1553
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -16.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3168
 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):  7.92E-009 Pa (5.94E-011 mm Hg)
  Log Koa (Koawin est  ): 21.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  379 
       Octanol/air (Koa) model:  3.53E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3027 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+005
      Log Koc:  5.111 

 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 = 2.796 (BCF = 624.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.143E+015  hours   (8.931E+013 days)
    Half-Life from Model Lake : 2.338E+016  hours   (9.743E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.51e-008       2.12         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr




                    

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