ChemSpider 2D Image | 3-Methylfentanyl | C23H30N2O

3-Methylfentanyl

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID55844

More details:

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

1-(2-Phenylethyl)-3-methyl-4-(N-propanoylanilino)piperidine
3-Methylfentanyl [Wiki]
3-METHYLFENTANYL, (3R,4R)-
3-METHYLFENTANYL, (3R,4S)-
3-METHYLFENTANYL, (3S,4R)-
3-METHYLFENTANYL, (3S,4S)-
3-METHYLFENTANYL, CIS-
3-METHYLFENTANYL, TRANS-
42045-86-3 [RN]
Mefentanyl
More...

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

28A85EPF6L [DBID]
4399175D8N [DBID]
9M8WAZ5Y3E [DBID]
DEA No. 9813 [DBID]
F 7209 [DBID]
H488I3A7GJ [DBID]
LM5584ER42 [DBID]
P57PR7Y64W [DBID]
R-26800 [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2800 (estimated with error: 83) NIST Spectra mainlib_335078, replib_125831

    • Retention Index (Normal Alkane):

      2864 (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: 42045863; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 472.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 184.5±19.1 °C
Index of Refraction: 1.572
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 6.44
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 45.40
ACD/KOC (pH 7.4): 235.06
Polar Surface Area: 24 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 329.4±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):  469.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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) =  5.4483 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]:  1.019E-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)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8347
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2424 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (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       0.000439        1.91         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.11            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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