ChemSpider 2D Image | Ohmefentanyl | C23H30N2O2

Ohmefentanyl

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID8649506
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

N-{(3R,4S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{(3R,4S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{(3R,4S)-1-[(2S)-2-Hydroxy-2-phényléthyl]-3-méthyl-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
Ohmefentanyl [Wiki]
Propanamide, N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-4-piperidinyl]-N-phenyl- [ACD/Index Name]
(2'S,3R,4S)-2'-Hydroxy-3-methylfentanyl
143343-92-4 [RN]
78995-14-9 [RN]
N-((3R,4S)-1-((S)-2-Hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl)-N-phenylpropionamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 9.61
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 56.54
ACD/KOC (pH 7.4): 456.53
Polar Surface Area: 44 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 327.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  21.33
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -13.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5470
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 16.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  7.91E+003 
   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 = 141.3661 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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    :  9610
      Log Koc:  3.983 

 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 = 0.781 (BCF = 6.033)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.508E+012  hours   (1.045E+011 days)
    Half-Life from Model Lake : 2.736E+013  hours   (1.14E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.72e-005       1.82         1000       
   Water     14              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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