ChemSpider 2D Image | 3-(2-Ethoxyethoxy)-N-(2-methyl-1-phenylpropyl)benzamide | C21H27NO3

3-(2-Ethoxyethoxy)-N-(2-methyl-1-phenylpropyl)benzamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2253546

More details:






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

3-(2-Ethoxyethoxy)-N-(2-methyl-1-phenylpropyl)benzamid [German] [ACD/IUPAC Name]
3-(2-Ethoxyethoxy)-N-(2-methyl-1-phenylpropyl)benzamide [ACD/IUPAC Name]
3-(2-Éthoxyéthoxy)-N-(2-méthyl-1-phénylpropyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(2-ethoxyethoxy)-N-(2-methyl-1-phenylpropyl)- [ACD/Index Name]
3-(2-Ethoxyethoxy)-N-[(1R)-2-methyl-1-phenylpropyl]benzamide [ACD/IUPAC Name]
835896-67-8 [RN]
AC1MG709
AGN-PC-0KDTPI
Ambcb7981743
CHEMBL1447624
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±27.3 °C
Index of Refraction: 1.539
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.71
ACD/KOC (pH 5.5): 2935.61
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.71
ACD/KOC (pH 7.4): 2935.61
Polar Surface Area: 48 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 321.0±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.06E-008 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):  0.9334
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.8130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7452
 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):  1.07E-005 Pa (8.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8831 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6803
      Log Koc:  3.833 

 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 = 2.792 (BCF = 620.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.66E+008  hours   (4.025E+007 days)
    Half-Life from Model Lake : 1.054E+010  hours   (4.391E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00012         4.95         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement