ChemSpider 2D Image | alpha-methylfentanyl | C23H30N2O

α-methylfentanyl

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID56081

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

1-(1-Methyl-2-phenylethyl)-4-(N-propanilido)piperidine
79704-88-4 [RN]
8FU589W85C
a-Methylfentanyl
fentanyl, α-methyl-
N-(1-(1-Methyl-2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide
N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylpropanamide
N-[1-(a-Methylphenethyl)-4-piperidyl]propionanilide
N-Phenyl-N-[1-(1-phenyl-2-propanyl)-4-piperidinyl]propanamid [German] [ACD/IUPAC Name]
N-Phenyl-N-[1-(1-phenyl-2-propanyl)-4-piperidinyl]propanamide [ACD/IUPAC Name]
More...

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

AIDS127512 [DBID]
AIDS-127512 [DBID]
DEA No. 9814 [DBID]
NSC 167733 [DBID]
NSC167733 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2774 (estimated with error: 83) NIST Spectra mainlib_335182, replib_120334, replib_247810
    • Retention Index (Normal Alkane):

      2867 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 320 C; CAS no: 79704884; Active phase: CBP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ohta, H.; Suzuki, S.; Ogasawara, K., Studies on fentanyl and related compounds. IV. Chromatographic and spectrometric discrimination of fentanyl and its derivatives, J. Anal. Toxicol., 23, 1999, 280-285.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 185.1±19.1 °C
Index of Refraction: 1.583
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 20.45
ACD/KOC (pH 7.4): 107.83
Polar Surface Area: 24 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 323.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1.295
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0848  (months      )
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1714
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1860
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2280 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.922E+005
      Log Koc:  5.284 

 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 = 2.615 (BCF = 412.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.985E+007  hours   (3.744E+006 days)
    Half-Life from Model Lake : 9.802E+008  hours   (4.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000362        1.78         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.11            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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