ChemSpider 2D Image | (R)-amisulpride | C17H27N3O4S

(R)-amisulpride

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID4676978

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-amisulpride
4-Amino-N-{[(2R)-1-ethyl-2-pyrrolidinyl]methyl}-5-(ethylsulfonyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-N-{[(2R)-1-ethyl-2-pyrrolidinyl]methyl}-5-(ethylsulfonyl)-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-N-{[(2R)-1-éthyl-2-pyrrolidinyl]méthyl}-5-(éthylsulfonyl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
71675-90-6 [RN]
Benzamide, 4-amino-N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-5-(ethylsulfonyl)-2-methoxy- [ACD/Index Name]
275-831-7 [EINECS]
4-AMINO-5-(ETHANESULFONYL)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXYBENZAMIDE
4-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
4-amino-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B4J10KD2KI [DBID]
UNII:B4J10KD2KI [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: 558.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.8±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 110 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 307.7±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) =  1.11
    Log Kow (Exper. database match) =  1.10
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    MP  (exp database):  126-127 deg C
    Subcooled liquid VP: 6.03E-010 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):  542.5
       log Kow used: 1.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2537e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.314E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (exp database)
  Log Kaw used:  -18.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4747
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   3.2008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0702
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5786
 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):  8.04E-008 Pa (6.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  3.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.4615 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.107 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.3
      Log Koc:  2.804 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (expkow database)

 Volatilization from Water:
    Henry LC:  2.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.309E+016  hours   (2.212E+015 days)
    Half-Life from Model Lake : 5.791E+017  hours   (2.413E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.36e-011       0.804        1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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