ChemSpider 2D Image | Butyrfentanyl | C23H30N2O

Butyrfentanyl

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID539764

More details:

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

1169-70-6 [RN]
Butanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
Butyrfentanyl [Wiki]
Butyrylfentanyl
MFCD22054430
N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]butanamid [German] [ACD/IUPAC Name]
N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]butanamide [ACD/IUPAC Name]
N-Phényl-N-[1-(2-phényléthyl)-4-pipéridinyl]butanamide [French] [ACD/IUPAC Name]
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
Butyr-fentanyl
More...

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

07V1H7R6ZN [DBID]
UNII:07V1H7R6ZN [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 478.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 188.3±19.1 °C
Index of Refraction: 1.579
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 11.23
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 106.83
ACD/KOC (pH 7.4): 487.38
Polar Surface Area: 24 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 325.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1.121
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2263 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]:  9.092E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.682
      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)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8886
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9937 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.144E+005
      Log Koc:  5.331 

 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 = 2.672 (BCF = 469.5)
       log Kow used: 4.38 (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:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000519        1.89         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.94            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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