ChemSpider 2D Image | Lofentanil | C25H32N2O3

Lofentanil

  • Molecular FormulaC25H32N2O3
  • Average mass408.533 Da
  • Monoisotopic mass408.241302 Da
  • ChemSpider ID58947

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-3-Méthyl-1-(2-phényléthyl)-4-[phényl(propionyl)amino]-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 3-methyl-4-((1-oxopropyl)phenylamino)-1-(2-phenylethyl)-, methyl ester, cis-(-)-
4-Piperidinecarboxylic acid, 3-methyl-4-[(1-oxopropyl)phenylamino]-1-(2-phenylethyl)-, methyl ester, (3S,4R)- [ACD/Index Name]
7H7YQ564XV
Lofentanil [Wiki]
Methyl (3S,4R)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl cis-(-)-3-methyl-4-((1-oxopropyl)phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylate
Methyl-(3S,4R)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propionyl)amino]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
UNII:7H7YQ564XV
(3S,4R)-3-methyl-1-(2-phenylethyl)-4-(phenyl-propionyl-amino)isonipecotic acid methyl ester
More...

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

4817 [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: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 47.62
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 434.61
ACD/KOC (pH 7.4): 2081.43
Polar Surface Area: 50 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 365.4±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) =  3.81
    Log Kow (Exper. database match) =  4.22
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    MP  (exp database):  177 deg C
    Subcooled liquid VP: 1.31E-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):  0.6748
       log Kow used: 4.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.764E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (exp database)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8846  (months      )
   Biowin4 (Primary Survey Model) :   3.1925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1480
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1161
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4263 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.948E+004
      Log Koc:  4.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (expkow database)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+009  hours   (8.502E+007 days)
    Half-Life from Model Lake : 2.226E+010  hours   (9.274E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       8.64e-005       2.1          1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement