ChemSpider 2D Image | N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide | C19H29FN2O3

N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide

  • Molecular FormulaC19H29FN2O3
  • Average mass352.444 Da
  • Monoisotopic mass352.216217 Da
  • ChemSpider ID77769

More details:

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

Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxy- [ACD/Index Name]
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide [ACD/IUPAC Name]
N-[(1-Éthyl-2-pyrrolidinyl)méthyl]-5-(3-fluoropropyl)-2,3-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(3-fluorpropyl)-2,3-dimethoxybenzamid [German] [ACD/IUPAC Name]
126247-33-4 [RN]
5-Fluoropropylepidepride
5-Fprepid
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-(3-fluoro-propyl)-2,3-dimethoxy-benzamide
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.507
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.36
Polar Surface Area: 51 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 325.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  9.032
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.548E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9202  (months      )
   Biowin4 (Primary Survey Model) :   3.3424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3445
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2186
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2785 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+004
      Log Koc:  4.094 

 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 = 1.844 (BCF = 69.81)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+010  hours   (1.025E+009 days)
    Half-Life from Model Lake : 2.683E+011  hours   (1.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.62e-006       1.91         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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