ChemSpider 2D Image | N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanamido)benzamide | C22H28N2O4

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanamido)benzamide

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID1446969

More details:

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

Benzamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,2-dimethyl-1-oxopropyl)amino]- [ACD/Index Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanamido)benzamide
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(2,2-dimethylpropanoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(2,2-dimethylpropanoyl)amino]benzamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-[(2,2-diméthylpropanoyl)amino]benzamide [French] [ACD/IUPAC Name]
627055-65-6 [RN]
N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-2,2-dimethylpropanamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)benzamide
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(2,2-dimethyl-propionylamino)-benzamide

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

ZINC02238174 [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: 606.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.4±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 110.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 317.15
    ACD/KOC (pH 5.5): 2147.89
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 317.15
    ACD/KOC (pH 7.4): 2147.89
    Polar Surface Area: 77 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 337.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  1.121
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1194
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8379  (months      )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4395
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 16.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  1.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1492 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2975
      Log Koc:  3.474 

 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 = 2.485 (BCF = 305.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+011  hours   (6.18E+009 days)
    Half-Life from Model Lake : 1.618E+012  hours   (6.742E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00045         3.56         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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