ChemSpider 2D Image | Loperamide | C29H33ClN2O2


  • Molecular FormulaC29H33ClN2O2
  • Average mass477.038 Da
  • Monoisotopic mass476.223053 Da
  • ChemSpider ID3818

More details:

Featured data source

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

1-piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-a,a-diphenyl-
1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl- [ACD/Index Name]
1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-
258-416-5 [EINECS]
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethyl-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-[4-(4-Chlorophényl)-4-hydroxy-1-pipéridinyl]-N,N-diméthyl-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]

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

BAS 01889668 [DBID]
Bio1_000082 [DBID]
Bio1_000571 [DBID]
Bio1_001060 [DBID]
Bio2_000101 [DBID]
Bio2_000581 [DBID]
BRN 1558273 [DBID]
C07080 [DBID]
CBiol_001796 [DBID]
DivK1c_000215 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 647.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.2±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 38.45
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 431.78
ACD/KOC (pH 7.4): 1888.90
Polar Surface Area: 44 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 401.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.59E-013 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):  0.04052
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1273 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 :   6.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -16.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2312
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6145  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2303
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3643
 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):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 21.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  1.22E+009 
   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 = 137.7557 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  2.316E+006
      Log Koc:  6.365 

 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 = 3.262 (BCF = 1827)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+015  hours   (7.689E+013 days)
    Half-Life from Model Lake : 2.013E+016  hours   (8.388E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       5.69e-006       1.86         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.88e+003 hr


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