ChemSpider 2D Image | N~3~-[2-(3,4-Dimethoxyphenyl)ethyl]-N-mesityl-N~3~-methyl-beta-alaninamide | C23H32N2O3

N3-[2-(3,4-Dimethoxyphenyl)ethyl]-N-mesityl-N3-methyl-β-alaninamide

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID912067

More details:

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

N3-[2-(3,4-Dimethoxyphenyl)ethyl]-N-mesityl-N3-methyl-β-alaninamid [German] [ACD/IUPAC Name]
N3-[2-(3,4-Dimethoxyphenyl)ethyl]-N-mesityl-N3-methyl-β-alaninamide [ACD/IUPAC Name]
N3-[2-(3,4-Diméthoxyphényl)éthyl]-N-mésityl-N3-méthyl-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-N-(2,4,6-trimethyl-phenyl)-propionamide
N3-[2-(3,4-dimethoxyphenyl)ethyl]-N1-mesityl-N3-methyl-β-alaninamide

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

BAS 01059908 [DBID]
CBDivE_006129 [DBID]
MLS000551995 [DBID]
SMR000176433 [DBID]
TimTec1_007319 [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: 525.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.7±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.84
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 23.83
ACD/KOC (pH 7.4): 185.10
Polar Surface Area: 51 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 353.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  11.86
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0519
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6248  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3256
 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):  6.36E-007 Pa (4.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72 
       Octanol/air (Koa) model:  2.55E+003 
   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 = 180.2713 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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    :  2.922E+004
      Log Koc:  4.466 

 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 = 1.561 (BCF = 36.38)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.6E+011  hours   (2.334E+010 days)
    Half-Life from Model Lake :  6.11E+012  hours   (2.546E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.24e-006       1.42         1000       
   Water     7.26            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 6.31e+003 hr

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