ChemSpider 2D Image | N-{(3S,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide | C24H29N3OS

N-{(3S,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID113452

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-{(3S,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{(3S,4R)-1-[2-(4-Isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{(3S,4R)-1-[2-(4-Isothiocyanatophényl)éthyl]-3-méthyl-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methyl-4-piperidinyl]-N-phenyl- [ACD/Index Name]
(+)-trans-Superfit
101472-20-2 [RN]
3-Methylfentanyl isothiocyanate
3-Methylfentanylisothiocyanate
Me-Fit
N-[(3S,4R)-1-[2-(4-ISOTHIOCYANATOPHENYL)ETHYL]-3-METHYL-PIPERIDIN-4-YL]-N-PHENYL-PROPANAMIDE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 18.40
ACD/KOC (pH 5.5): 52.79
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 911.40
ACD/KOC (pH 7.4): 2614.31
Polar Surface Area: 68 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 363.7±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-009 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):  0.04175
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.5164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9366  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2566
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9574
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7122 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.806E+004
      Log Koc:  4.945 

 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 = 3.644 (BCF = 4410)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.678E+008  hours   (2.783E+007 days)
    Half-Life from Model Lake : 7.285E+009  hours   (3.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00201         1.91         1000       
   Water     3.58            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  39.8            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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