ChemSpider 2D Image | N-(4-Acetylphenyl)-3,4,5-triethoxybenzamide | C21H25NO5

N-(4-Acetylphenyl)-3,4,5-triethoxybenzamide

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID1930948

More details:

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

Benzamide, N-(4-acetylphenyl)-3,4,5-triethoxy- [ACD/Index Name]
N-(4-Acetylphenyl)-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
329196-46-5 [RN]
AC1MA51S
AGN-PC-0KIJRV
AKOS001598975
MCULE-7183778180
MolPort-002-326-960
More...

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

AN-652/12239350 [DBID]
ZINC03479663 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.18
    ACD/KOC (pH 5.5): 1864.05
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.18
    ACD/KOC (pH 7.4): 1864.03
    Polar Surface Area: 74 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 321.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-011  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  6.142
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1834
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1273  (months      )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6364
   Biowin6 (MITI Non-Linear Model):   0.3958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4025
 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):  6.28E-007 Pa (4.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78 
       Octanol/air (Koa) model:  1.27E+004 
   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 = 116.4099 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 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    :  1051
      Log Koc:  3.022 

 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 = 1.051 (BCF = 11.24)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+012  hours   (4.353E+010 days)
    Half-Life from Model Lake :  1.14E+013  hours   (4.749E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.49e-006       2.21         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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