ChemSpider 2D Image | Raclopride | C15H20Cl2N2O3

Raclopride

  • Molecular FormulaC15H20Cl2N2O3
  • Average mass347.237 Da
  • Monoisotopic mass346.085083 Da
  • ChemSpider ID2298373
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-(S)-3,5-Dichlor-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-hydroxy-o-anisamid
(-)-(S)-3,5-Dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-hydroxy-o-anisamide
(S)-3,5-dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxybenzamide
(S)-3,5-Dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-6-hydroxy-o-anisamide
3,5-Dichlor-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-{[(2S)-1-éthyl-2-pyrrolidinyl]méthyl}-2-hydroxy-6-méthoxybenzamide [French] [ACD/IUPAC Name]
3,5-Dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide
5592
84225-95-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

430K3SOZ7G [DBID]
A-40664 [DBID]
NCGC00025303-01 [DBID]
Tocris-1810 [DBID]
UNII:430K3SOZ7G [DBID]
UNII-430K3SOZ7G [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 093032
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1810
      Dopamine Receptors Tocris Bioscience 1810
      Non-selective Dopamine Tocris Bioscience 1810
      Potent, selective D2/D3 antagonist Tocris Bioscience 1810
      Selective and potent dopamine D2/D3 receptor antagonist (Ki values are 1.8, 3.5, 2400 and 18000 nM for D2, D3, D4 and D1 receptors respectively). Centrally active following systemic administration in vivo. Tocris Bioscience 1810
      Selective and potent dopamine D2/D3 receptor antagonist (Ki values are 1.8, 3.5, 2400 and 18000 nM for D2, D3, D4 and D1 receptors respectively). Centrally active following systemic administration in vivo. Tocris Bioscience 1810

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 9.15
Polar Surface Area: 62 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 269.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  12.48
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5036.9 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 :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4700
   Biowin2 (Non-Linear Model)     :   0.0888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7079  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1722
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8756
 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):  9.44E-007 Pa (7.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3912 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7261
      Log Koc:  3.861 

 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 = 1.869 (BCF = 73.89)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.793E+010  hours   (3.247E+009 days)
    Half-Life from Model Lake : 8.501E+011  hours   (3.542E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       4.11e-006       2.28         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr




                    

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