ChemSpider 2D Image | Methoxyacetylfentanyl | C22H28N2O2

Methoxyacetylfentanyl

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID838859

More details:

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

101345-67-9 [RN]
2-Methoxy-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]acetamid [German] [ACD/IUPAC Name]
2-Methoxy-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide [ACD/IUPAC Name]
2-Méthoxy-N-phényl-N-[1-(2-phényléthyl)-4-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-methoxy-N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
Methoxyacetylfentanyl
101365-54-2 [RN]
2-Methoxy-N-(1-phenethylpiperidin-4-yl)-N-phenylacetamide
2-methoxy-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
AC1LJ54R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30153053 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.9±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.01
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 134.33
Polar Surface Area: 33 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 315.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  13
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.207E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5481
   Biowin2 (Non-Linear Model)     :   0.3138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0717  (months      )
   Biowin4 (Primary Survey Model) :   3.1881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0761
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1718
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4249 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+004
      Log Koc:  4.067 

 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 = 1.701 (BCF = 50.25)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+009  hours   (7.979E+007 days)
    Half-Life from Model Lake : 2.089E+010  hours   (8.705E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.84e-005       1.88         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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