ChemSpider 2D Image | N-[4-(Dimethylamino)-3-{[(methoxyacetyl)(2-methoxyethyl)amino]methyl}phenyl]-3-methylbutanamide | C20H33N3O4

N-[4-(Dimethylamino)-3-{[(methoxyacetyl)(2-methoxyethyl)amino]methyl}phenyl]-3-methylbutanamide

  • Molecular FormulaC20H33N3O4
  • Average mass379.494 Da
  • Monoisotopic mass379.247101 Da
  • ChemSpider ID6359189

More details:






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

Butanamide, N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)(2-methoxyethyl)amino]methyl]phenyl]-3-methyl- [ACD/Index Name]
N-[4-(Diméthylamino)-3-{[(2-méthoxyacétyl)(2-méthoxyéthyl)amino]méthyl}phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[4-(Dimethylamino)-3-{[(methoxyacetyl)(2-methoxyethyl)amino]methyl}phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)-3-{[(methoxyacetyl)(2-methoxyethyl)amino]methyl}phenyl]-3-methylbutanamide [ACD/IUPAC Name]

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

ZINC06709185 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.2±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 63.44
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.27
ACD/KOC (pH 7.4): 207.68
Polar Surface Area: 71 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 342.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  285.6
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6948.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.997E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -13.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0872
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1271
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7220
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.4641 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.29
      Log Koc:  1.992 

 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 = 0.343 (BCF = 2.202)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+012  hours   (1.254E+011 days)
    Half-Life from Model Lake : 3.283E+013  hours   (1.368E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.86e-007       1            1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr




                    

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