ChemSpider 2D Image | N-Ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(4-pyridinylamino)propoxy]benzamide | C21H29N3O2

N-Ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(4-pyridinylamino)propoxy]benzamide

  • Molecular FormulaC21H29N3O2
  • Average mass355.474 Da
  • Monoisotopic mass355.225983 Da
  • ChemSpider ID7995783

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-ethyl-3-methyl-N-(1-methylethyl)-5-[(2S)-2-(4-pyridinylamino)propoxy]- [ACD/Index Name]
N-Ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(4-pyridinylamino)propoxy]benzamid [German] [ACD/IUPAC Name]
N-Ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(4-pyridinylamino)propoxy]benzamide [ACD/IUPAC Name]
N-Éthyl-N-isopropyl-3-méthyl-5-[(2S)-2-(4-pyridinylamino)propoxy]benzamide [French] [ACD/IUPAC Name]
N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
263553-21-5 [RN]
N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide
N-ethyl-3-methyl-N-(propan-2-yl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
N-ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide

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

896 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 27.90
Polar Surface Area: 54 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 325.4±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  9.301
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.4831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8773  (months      )
   Biowin4 (Primary Survey Model) :   3.4218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1166
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8283
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 17.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  5.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5005 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.677E+004
      Log Koc:  4.225 

 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 = 1.816 (BCF = 65.45)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.183E+012  hours   (2.159E+011 days)
    Half-Life from Model Lake : 5.654E+013  hours   (2.356E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       7.82e-009       1.98         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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