ChemSpider 2D Image | VALERYLFENTANYL | C24H32N2O

VALERYLFENTANYL

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID10551383

More details:

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

122882-90-0 [RN]
N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]pentanamid [German] [ACD/IUPAC Name]
N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]pentanamide [ACD/IUPAC Name]
N-Phényl-N-[1-(2-phényléthyl)-4-pipéridinyl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
Pentanoyl fentanyl
Valeryl fentanyl
VALERYLFENTANYL
Valeryl fentanyl (CRM)
Valeryl fentanyl-d5
More...

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

VUG0EQK700 [DBID]
UNII:VUG0EQK700 [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: 490.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 190.8±19.1 °C
Index of Refraction: 1.574
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 19.88
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 237.14
ACD/KOC (pH 7.4): 862.50
Polar Surface Area: 24 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 342.4±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  0.3508
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9982
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0146
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1803
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9803 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+005
      Log Koc:  5.597 

 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 = 3.050 (BCF = 1121)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.9E+007  hours   (2.875E+006 days)
    Half-Life from Model Lake : 7.528E+008  hours   (3.137E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00183         1.86         1000       
   Water     8.85            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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