ChemSpider 2D Image | Remoxipride | C16H23BrN2O3

Remoxipride

  • Molecular FormulaC16H23BrN2O3
  • Average mass371.269 Da
  • Monoisotopic mass370.089203 Da
  • ChemSpider ID49195
  • defined stereocentres - 1 of 1 defined stereocentres


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Featured data source



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

(-)-(S)-3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamide
(-)-n-ethyl-2-(3-bromo-2,6-dimethoxybenzamidomethyl)pyrrolidine
(S)-3-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,6-dimethoxybenzamide
3-Brom-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2,6-dimethoxybenzamide [ACD/IUPAC Name]
3-Bromo-N-{[(2S)-1-éthyl-2-pyrrolidinyl]méthyl}-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
3-Bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide
80125-14-0 [RN]
Benzamide, 3-bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxy-, (S)-
Benzamide, 3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 33547 [DBID]
A-33547 [DBID]
BRN 4323708 [DBID]
D02682 [DBID]
FLA 731 [DBID]
FLA-731 [DBID]
NCGC00016921-01 [DBID]
NCGC00024870-01 [DBID]
Prestwick0_000971 [DBID]
Prestwick1_000971 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.8±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.16
Polar Surface Area: 51 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 287.3±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) =  3.24
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Hoegberg,T et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-007 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):  74.03
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -12.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.7357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8174  (months      )
   Biowin4 (Primary Survey Model) :   3.2302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1488
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8027 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.286 

 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 = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+011  hours   (1.022E+010 days)
    Half-Life from Model Lake : 2.675E+012  hours   (1.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       2.85e-007       1.47         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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