ChemSpider 2D Image | Nemonapride | C21H26ClN3O2

Nemonapride

  • Molecular FormulaC21H26ClN3O2
  • Average mass387.903 Da
  • Monoisotopic mass387.171356 Da
  • ChemSpider ID4297

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(±)-cis-N-(1-Benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylaminobenzamide
Benzamide, 5-chloro-2-methoxy-4-(methylamino)-N-(2-methyl-1-(phenylmethyl)-3-pyrrolidinyl)-, cis-(±)-
Benzamide, 5-chloro-2-methoxy-4-(methylamino)-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]- [ACD/Index Name]
N-(1-Benzyl-2-methyl-3-pyrrolidinyl)-5-chlor-2-methoxy-4-(methylamino)benzamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-2-methyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-(methylamino)benzamide [ACD/IUPAC Name]
N-(1-Benzyl-2-méthyl-3-pyrrolidinyl)-5-chloro-2-méthoxy-4-(méthylamino)benzamide [French] [ACD/IUPAC Name]
n-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide
N-(2RS,3RS)-(1-Benzyl-2-methyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-methylaminobenzamide
Nemonapride [Wiki]
(Cis)-N-(1-Benzyl-2-methyl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64217 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Xn - Harmful Tocris Bioscience 1746
    • Chemical Class:

      A benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. ChEBI CHEBI:64217
      Dopamine Receptors Tocris Bioscience 1746
    • Bio Activity:

      Highly potent D2-like antagonist. Also 5-HT1A agonist Tocris Bioscience 1746

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 16.24
ACD/KOC (pH 7.4): 127.73
Polar Surface Area: 54 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 314.3±5.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  2.58
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -15.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4116
   Biowin2 (Non-Linear Model)     :   0.1294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2890
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1657
 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):  3.93E-007 Pa (2.95E-009 mm Hg)
  Log Koa (Koawin est  ): 19.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63 
       Octanol/air (Koa) model:  4.31E+006 
   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 = 242.1553 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.139 (BCF = 137.8)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+014  hours   (7.035E+012 days)
    Half-Life from Model Lake : 1.842E+015  hours   (7.674E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       5.47e-009       1.06         1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr




                    

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