ChemSpider 2D Image | Eticlopride | C17H25ClN2O3

Eticlopride

  • Molecular FormulaC17H25ClN2O3
  • Average mass340.845 Da
  • Monoisotopic mass340.155365 Da
  • ChemSpider ID51626

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Chlor-5-ethyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-6-hydroxy-2-methoxybenzamid [German] [ACD/IUPAC Name]
3-Chloro-5-ethyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-6-hydroxy-2-methoxybenzamide [ACD/IUPAC Name]
3-Chloro-5-éthyl-N-{[(2S)-1-éthyl-2-pyrrolidinyl]méthyl}-6-hydroxy-2-méthoxybenzamide [French] [ACD/IUPAC Name]
3-Chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
84226-12-0 [RN]
Benzamide, 3-chloro-5-ethyl-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-6-hydroxy-2-methoxy- [ACD/Index Name]
Eticlopride [INN]
J8M468HBH4
(-)-(S)-5-Chloro-3-ethyl-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-methoxysalicylamide
(minus)-eticlopride
More...

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

5641 [DBID]
NCGC00016963-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 430.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 214.4±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 32.06
Polar Surface Area: 62 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 290.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  6.285
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2106.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.5879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8537  (months      )
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6747
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  3.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1058 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+004
      Log Koc:  4.147 

 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 = 2.572 (BCF = 373.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.888E+010  hours   (1.62E+009 days)
    Half-Life from Model Lake : 4.242E+011  hours   (1.767E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.92e-005       2.25         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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