ChemSpider 2D Image | Alfentanil | C21H32N6O3

Alfentanil

  • Molecular FormulaC21H32N6O3
  • Average mass416.517 Da
  • Monoisotopic mass416.253601 Da
  • ChemSpider ID46451

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

Alfentanil [Wiki]
1N74HM2BS7
273-846-3 [EINECS]
4818
71195-58-9 [RN]
alfentanil [French] [INN]
alfentanilo [Spanish] [INN]
alfentanilum [Latin] [INN]
N-[1-[2-(4-Ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamide
N-[1-[2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl]-4-(methoxymethyl)-4-piperidyl]propionanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 39209 [DBID]
BRN 1188293 [DBID]
C08005 [DBID]
DEA No. 9737 [DBID]
HSDB 6789 [DBID]
R-39209 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N01AH02 Wikidata Q176533
    • Chemical Class:

      A member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1<element>H</element>-tetrazol-1-yl)ethyl group at the 1-position as well as <element>N</element>-phenylpr opanamido- and methoxymethyl groups at the 4-position. ChEBI CHEBI:2569

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.3±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 136.47
Polar Surface Area: 81 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 341.3±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) =  2.36
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
    MP  (exp database):  140.8 deg C
    Subcooled liquid VP: 9.4E-010 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):  34.57
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  -17.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1509
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7709  (months      )
   Biowin4 (Primary Survey Model) :   3.0059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2459
 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):  1.25E-007 Pa (9.4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  8.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0698 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  642
      Log Koc:  2.808 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  9.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+016  hours   (5.117E+014 days)
    Half-Life from Model Lake :  1.34E+017  hours   (5.582E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       7e-011          1.93         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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