ChemSpider 2D Image | 3,4,5-Triethoxy-N-(4-methoxybenzyl)benzamide | C21H27NO5

3,4,5-Triethoxy-N-(4-methoxybenzyl)benzamide

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID2970840

More details:

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

3,4,5-Triethoxy-N-(4-methoxybenzyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(4-methoxybenzyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(4-méthoxybenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
3,4,5-Triethoxy-N-(4-methoxy-benzyl)-benzamide
3,4,5-triethoxy-N-[(4-methoxyphenyl)methyl]benzamide
346704-34-5 [RN]

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

ZINC04141727 [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: 491.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.8±28.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.07
    ACD/KOC (pH 5.5): 1202.74
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.07
    ACD/KOC (pH 7.4): 1202.74
    Polar Surface Area: 66 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 336.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  1.791
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18465 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-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3075
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6522
   Biowin6 (MITI Non-Linear Model):   0.4709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1600
 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):  1.17E-006 Pa (8.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  5.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3468 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.767E+004
      Log Koc:  4.990 

 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 = 2.362 (BCF = 230.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+011  hours   (4.209E+009 days)
    Half-Life from Model Lake : 1.102E+012  hours   (4.592E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       7.77e-006       1.82         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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