ChemSpider 2D Image | 3-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-hydroxy-2,6-dimethoxybenzamide | C16H23BrN2O4

3-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-hydroxy-2,6-dimethoxybenzamide

  • Molecular FormulaC16H23BrN2O4
  • Average mass387.269 Da
  • Monoisotopic mass386.084106 Da
  • ChemSpider ID113446

More details:

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

3-Brom-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-hydroxy-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-hydroxy-2,6-dimethoxybenzamide [ACD/IUPAC Name]
3-Bromo-N-[(1-éthyl-2-pyrrolidinyl)méthyl]-5-hydroxy-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-hydroxy-2,6-dimethoxy- [ACD/Index Name]
101460-36-0 [RN]
3-BROMO-N-[(1-ETHYLPYRROLIDIN-2-YL)METHYL]-5-HYDROXY-2,6-DIMETHOXY-BEN ZAMIDE

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

Ncq 469 [DBID]
Ncq-469 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 452.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 227.6±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.12
Polar Surface Area: 71 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 285.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  26.67
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10857 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 :   4.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -16.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8374
   Biowin2 (Non-Linear Model)     :   0.8462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8385  (months      )
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9726
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 19.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  3.96E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5953 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3191
      Log Koc:  3.504 

 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 = 1.228 (BCF = 16.91)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.405E+015  hours   (1.002E+014 days)
    Half-Life from Model Lake : 2.624E+016  hours   (1.093E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.43e-009       2.15         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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