ChemSpider 2D Image | Benzylfentanyl | C21H26N2O

Benzylfentanyl

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID220920

More details:






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

1474-02-8 [RN]
216-014-7 [EINECS]
9BV2D1A57H
Benzyl fentanyl
Benzylfentanyl [Wiki]
N-(1-Benzyl-4-piperidinyl)-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-(1-Benzylpiperidin-4-yl)-N-phenylpropanamide
N-Benzylfentanyl
Propanamide, N-Phenyl-N-(1-benzyl-4-piperidinyl)-
More...

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

AN-651/14405020 [DBID]
NSC73402 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2639 (estimated with error: 83) NIST Spectra mainlib_334932, replib_248279
    • Retention Index (Normal Alkane):

      2682 (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: 1474028; 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: 447.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 178.8±19.1 °C
Index of Refraction: 1.600
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 21.40
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 103.73
ACD/KOC (pH 7.4): 796.97
Polar Surface Area: 24 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 289.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  7.35
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2216  (months      )
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0377
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8261
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4064 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.302E+004
      Log Koc:  4.799 

 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 = 2.087 (BCF = 122.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+008  hours   (6.321E+006 days)
    Half-Life from Model Lake : 1.655E+009  hours   (6.896E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000104        1.98         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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