ChemSpider 2D Image | 4-(tert-butyl)-N-(3,4-dimethoxyphenethyl)benzamide | C21H27NO3

4-(tert-butyl)-N-(3,4-dimethoxyphenethyl)benzamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID780691

More details:






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

4-(tert-butyl)-N-(3,4-dimethoxyphenethyl)benzamide
Benzamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
352218-35-0 [RN]
4-(tert-butyl)-N-(3,4-dimethoxyphenethyl)benzenecarboxamide
4-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
4-tert-Butyl-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-benzamide
MFCD00245413 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0018287.P001 [DBID]
CBMicro_018405 [DBID]
ZINC00469106 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.0±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.35
ACD/KOC (pH 5.5): 3002.28
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.35
ACD/KOC (pH 7.4): 3002.28
Polar Surface Area: 48 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 321.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-010  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  0.4073
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.630E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9872  (months      )
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3343
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8717
 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):  9.36E-006 Pa (7.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6571 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+004
      Log Koc:  4.312 

 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 = 3.117 (BCF = 1310)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+008  hours   (9.571E+006 days)
    Half-Life from Model Lake : 2.506E+009  hours   (1.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000335        4.03         1000       
   Water     6.32            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr




                    

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