ChemSpider 2D Image | loperamide oxide | C29H33ClN2O3

loperamide oxide

  • Molecular FormulaC29H33ClN2O3
  • Average mass493.037 Da
  • Monoisotopic mass492.217957 Da
  • ChemSpider ID16736800
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

106900-12-3 [RN]
1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-, 1-oxide [ACD/Index Name]
4-[(1r,4s)-4-(4-Chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-[(1r,4s)-4-(4-Chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
4-[(1r,4s)-4-(4-Chlorophényl)-4-hydroxy-1-oxydo-1-pipéridinyl]-N,N-diméthyl-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]
4-[(1r,4s)-4-(4-Chlorphenyl)-4-hydroxy-1-oxido-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamid [German] [ACD/IUPAC Name]
6139
Loperamide N-oxide
loperamide oxide [INN]
lopéramide oxyde [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 58425 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 403.60
ACD/KOC (pH 5.5): 2477.95
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 447.28
ACD/KOC (pH 7.4): 2746.11
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  790.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-024  (Modified Grain method)
    Subcooled liquid VP: 1.48E-020 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):  12.96
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -26.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4284
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4663  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2053
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7271
 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):  1.97E-018 Pa (1.48E-020 mm Hg)
  Log Koa (Koawin est  ): 28.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+012 
       Octanol/air (Koa) model:  9.98E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7557 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.494E+006
      Log Koc:  6.543 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+025  hours   (7.5E+023 days)
    Half-Life from Model Lake : 1.964E+026  hours   (8.182E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       5.76e-008       3.58         1000       
   Water     21.2            4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 3.23e+003 hr




                    

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