ChemSpider 2D Image | 3-Bromo-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamide | C15H21BrN2O3

3-Bromo-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamide

  • Molecular FormulaC15H21BrN2O3
  • Average mass357.243 Da
  • Monoisotopic mass356.073547 Da
  • ChemSpider ID85436
  • defined stereocentres - 1 of 1 defined stereocentres


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

3-Brom-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-2-hydroxy-6-methoxybenzamide [ACD/IUPAC Name]
3-Bromo-N-{[(2S)-1-éthyl-2-pyrrolidinyl]méthyl}-2-hydroxy-6-méthoxybenzamide [French] [ACD/IUPAC Name]
3-bromo-n-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide
Benzamide, 3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxy- [ACD/Index Name]
(S)-3-Bromo-N-((1-ethylpyrrolidin-2-yl)methyl)-2-hydroxy-6-methoxybenzamide
3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxybenzamide
3-Bromo-N-((S)-1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide
3-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-6-methoxy-benzamide
3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Fla 797 [DBID]
Fla-797 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.6±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: 214.2±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.16
Polar Surface Area: 62 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 261.8±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) =  3.46
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Hoegberg,T et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  417.1
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21285 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 :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.4708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9629  (months      )
   Biowin4 (Primary Survey Model) :   3.2130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3051
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1665
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1819 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4392
      Log Koc:  3.643 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+011  hours   (4.521E+009 days)
    Half-Life from Model Lake : 1.184E+012  hours   (4.931E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       8.19e-006       1.23         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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